TL;DR: Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- (CAS 132488-66-5) is a chemical compound with molecular formula C61H88N18O14 and molecular weight 1296.6727 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
Also Known As: 4-Poa-ang I, beta-(4-Pyridyl-1-oxide)-4-ala-angiotensin I, Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))-, Angiotensin I, (beta-(4-pyridyl-1-oxide)-alanine(4))-, (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1-oxidopyridin-1-ium-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
| Molecular Formula | C61H88N18O14 |
| Molecular Weight | 1296.6727 g/mol |
| XLogP | -2.8 |
| Topological Polar Surface Area (TPSA) | 501.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 37 |
| Exact Mass | 1296.6727 Da |
| Heavy Atoms | 93 |
| Complexity | 2550.0 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H](CC5=CC=[N+](C=C5)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N |
| InChIKey | ZWDBRXIZWWUABP-ZBBHJLCNSA-N |
The XLogP value of -2.8 indicates that Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 501.0 Ų indicates high polarity, suggesting Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- has 15 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- is 132488-66-5.
The molecular formula of Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- is C61H88N18O14.
The molecular weight of Angiotensin I, (beta-(4-pyridyl-1-oxide)-ala(4))- is 1296.6727 g/mol.
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