Molecular Identity
Antipain
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID: 37817
2D Structure
Properties
C27H44N10O6
Molecular Formula
604.70
Molecular Weight
g/mol
604.3445
Exact Mass
Da
-2.7
XLogP
Drug-like (Lipinski: < 5)
283
TPSA
May have limited oral absorption
9
H-Bond Donors
8
H-Bond Acceptors
975
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)OIsomeric SMILES
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OSynonyms(20)
Antipain37691-11-5DTXSID4095873347V479BE6LL-Valinamide, N2-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acidL-Valinamide, N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-(2S)-2-(((2S)-5-(diaminomethylideneamino)-1-(((2S)-1-(((2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)carbamoylamino)-3-phenylpropanoic acidRefChem:113237DTXCID301386630(2S)-2-((((1S)-4-carbamimidamido-1-(((1S)-1-(((2S)-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl)-2-methylpropyl)carbamoyl)butyl)carbamoyl)amino)-3-phenylpropanoic acid253-631-0L-Valinamide, N(sup 2)-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-C27H44N10O6CCRIS 3605
Data from PubChem (NCBI)
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Drug Network
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