(3S)-3-[2-[[(Z,2S)-2-[[(3R,6R,8aS)-6-azanyl-5-oxidanylidene-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pent-3-enoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid

Systemtic Name: (3S)-3-[2-[[(Z,2S)-2-[[(3R,6R,8aS)-6-azanyl-5-oxidanylidene-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-3-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pent-3-enoyl]amino]ethanoylamino]-4-oxidanylidene-4-[[(2S)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[2-[[(Z,2S)-2-[[(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydrothiazolo[3,2-a]pyridine-3-carbonyl]amino]-5-guanidino-pent-3-enoyl]amino]acetyl]amino]-4-[[(1S)-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(Z,2S)-2-[[[(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydrothiazolo[3,2-a]pyridin-3-yl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopent-3-enyl]amino]-1-oxoethyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid IUPAC Name: (3S)-3-[[2-[[(Z,2S)-2-[[(3R,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-5-(diaminomethylideneamino)pent-3-enoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid Traditional Name: (3S)-3-[[2-[[(Z,2S)-2-[[(3R,6R,8aS)-6-amino-5-keto-2,3,6,7,8,8a-hexahydrothiazolo[3,2-a]pyridine-3-carbonyl]amino]-5-guanidino-pent-3-enoyl]amino]acetyl]amino]-4-[[(1S)-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C29H39N9O8S MolecularWeight: 673.74046

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2N(C(CS2)C(=O)NC(C=CCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C=O)C(=O)C1N

Isomeric SMILES

C1C[C@H]2N([C@@H](CS2)C(=O)N[C@@H](/C=C\CN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C=O)C(=O)[C@@H]1N

InChI

InChI=1S/C29H39N9O8S/c30-18-8-9-23-38(28(18)46)21(15-47-23)27(45)37-19(7-4-10-33-29(31)32)25(43)34-13-22(40)36-20(12-24(41)42)26(44)35-17(14-39)11-16-5-2-1-3-6-16/h1-7,14,17-21,23H,8-13,15,30H2,(H,34,43)(H,35,44)(H,36,40)(H,37,45)(H,41,42)(H4,31,32,33)/b7-4-/t17-,18+,19-,20-,21-,23-/m0/s1