(3S)-3-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2R)-1-azanyl-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-[[(2R)-1-azanyl-3-methyl-1-oxidanylidene-3-sulfanyl-butan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carbamoyl-2-methyl-2-sulfanyl-propyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-[[(2R)-1-amino-3-mercapto-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-[[(1R)-1-carbamoyl-2-mercapto-2-methyl-propyl]amino]-4-keto-butyric acid Formula: C22H39N9O8S2 MolecularWeight: 621.73056

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(=O)N)C(C)(C)S

Isomeric SMILES

CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N)C(C)(C)S

InChI

InChI=1S/C22H39N9O8S2/c1-10(32)28-13(9-40)20(39)30-11(5-4-6-26-21(24)25)18(37)27-8-14(33)29-12(7-15(34)35)19(38)31-16(17(23)36)22(2,3)41/h11-13,16,40-41H,4-9H2,1-3H3,(H2,23,36)(H,27,37)(H,28,32)(H,29,33)(H,30,39)(H,31,38)(H,34,35)(H4,24,25,26)/t11-,12-,13-,16+/m0/s1