(3S)-3-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[(2-sulfanylphenyl)carbonylamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[(2-sulfanylphenyl)amino]butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[(2-sulfanylphenyl)carbonylamino]pentanoyl]amino]ethanoylamino]-4-oxidanylidene-4-[(2-sulfanylphenyl)amino]butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-5-guanidino-2-[(2-sulfanylbenzoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylanilino)butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2-mercaptophenyl)-oxomethyl]amino]-1-oxopentyl]amino]-1-oxoethyl]amino]-4-(2-mercaptoanilino)-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylbenzoyl)amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(2-sulfanylanilino)butanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-5-guanidino-2-[(2-mercaptobenzoyl)amino]pentanoyl]amino]acetyl]amino]-4-keto-4-(2-mercaptoanilino)butyric acid Formula: C25H31N7O6S2 MolecularWeight: 589.68694

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC2=CC=CC=C2S)S

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC2=CC=CC=C2S)S

InChI

InChI=1S/C25H31N7O6S2/c26-25(27)28-11-5-8-16(32-22(36)14-6-1-3-9-18(14)39)23(37)29-13-20(33)30-17(12-21(34)35)24(38)31-15-7-2-4-10-19(15)40/h1-4,6-7,9-10,16-17,39-40H,5,8,11-13H2,(H,29,37)(H,30,33)(H,31,38)(H,32,36)(H,34,35)(H4,26,27,28)/t16-,17-/m0/s1