Benzylpenicilloyl-heptapeptide

(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carbonyl]oxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid

Also Known As: Benzylpenicilloyl-heptapeptide|BPHP|Benzylpenicilloyl-leu-pro-ala-ser-asn-gly-val|(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carbonyl]oxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid|L-Valine, N-(N-(N2-(O-((5,5-dimethyl-2-(((phenylacetyl)amino)methyl)-4-thiazolidinyl)carbonyl)-N-(N-(1-L-leucyl-L-prolyl)-L-alanyl)-L-seryl)-L-asparaginyl)glycyl)-, (2R-trans)-|L-Leucyl-L-prolyl-L-alanyl-O-{(2R,4S)-5,5-dimethyl-2-[(2-phenylacetamido)methyl]-1,3-thiazolidine-4-carbonyl}-L-seryl-L-asparaginylglycyl-D-valine

Molecular Formula	C43H66N10O12S
Molecular Weight	946.45825 g/mol
LogP	-2.2461
Topological Polar Surface Area	339.65 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	14
Rotatable Bonds	24
Exact Mass	946.45825
Monoisotopic Mass	946.45825
Heavy Atoms	66
Complexity	1936.2722

Chemical Identifiers

CAS Number	80976-69-8
SMILES	C[C@@H](C(=O)N[C@@H](COC(=O)[C@H]1C(S[C@@H](N1)CNC(=O)CC2=CC=CC=C2)(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@H](C(C)C)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)N