TL;DR: Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- (CAS 165453-43-0) is a chemical compound with molecular formula C43H58N4O8 and molecular weight 758.4255 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[(3-methoxyphenyl)methyl]-6-[[(2S)-3-methyl-1-[[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Also Known As: Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))-, (2R,4S,5S)-5-{[tert-Butoxy(hydroxy)methylidene]amino}-4-hydroxy-N-[(2S)-1-hydroxy-3-methyl-1-{[(2S)-1-(morpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]imino}butan-2-yl]-2-[(3-methoxyphenyl)methyl]-6-phenylhexanimidic acid, [(1S,2S,4R)-2-Hydroxy-5-[[(S)-2-methyl-1-[[[(S)-2-morpholino-2-oxo-1-benzylethyl]amino]carbonyl]propyl]amino]-5-oxo-1-benzyl-4-(3-methoxybenzyl)pentyl]carbamic acid tert-butyl ester, 5-{[tert-Butoxy(hydroxy)methylidene]amino}-4-hydroxy-N-(1-hydroxy-3-methyl-1-{[1-(morpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]imino}butan-2-yl)-2-[(3-methoxyphenyl)methyl]-6-phenylhexanimidic acid, Carbamic acid, [2-hydroxy-4-[(3-methoxyphenyl)methyl]-5-[[2-methyl-1-[[[2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]propyl]amino]-5-oxo-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester, [1S-[1R*,2R*,4S*,5[R*(R*)]]]-
| Molecular Formula | C43H58N4O8 |
| Molecular Weight | 758.4255 g/mol |
| XLogP | 5.8 |
| Topological Polar Surface Area (TPSA) | 156.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 19 |
| Exact Mass | 758.4255 Da |
| Heavy Atoms | 55 |
| Complexity | 1190.0 |
| SMILES | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)[C@H](CC3=CC(=CC=C3)OC)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O |
| InChIKey | BZHDGKBAQFQIMP-YHKVADFHSA-N |
The XLogP value of 5.8 indicates that Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 156.0 Ų indicates high polarity, suggesting Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- is 165453-43-0.
The molecular formula of Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- is C43H58N4O8.
The molecular weight of Carbamic acid, (2-hydroxy-4-((3-methoxyphenyl)methyl)-5-((2-methyl-1-(((2-(4-morpholinyl)-2-oxo-1-(phenylmethyl)ethyl)amino)carbonyl)propyl)amino)-5-oxo-1-(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*,5(R*(R*))))- is 758.4255 g/mol.
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