(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5 Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-[[(1S,2S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-2-methyl-butyl]amino]-5-keto-valeric acid Formula: C55H80N14O15S4 MolecularWeight: 1305.5685

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C55H80N14O15S4/c1-4-28(2)44(69-48(77)35(16-17-42(70)71)62-46(75)34(15-10-19-59-55(57)58)61-51(80)39(23-43(72)73)64-45(74)32(56)25-85)53(82)63-36(18-20-88-3)47(76)66-38(22-30-24-60-33-14-9-8-13-31(30)33)50(79)65-37(21-29-11-6-5-7-12-29)49(78)67-40(26-86)52(81)68-41(27-87)54(83)84/h5-9,11-14,24,28,32,34-41,44,60,85-87H,4,10,15-23,25-27,56H2,1-3H3,(H,61,80)(H,62,75)(H,63,82)(H,64,74)(H,65,79)(H,66,76)(H,67,78)(H,68,81)(H,69,77)(H,70,71)(H,72,73)(H,83,84)(H4,57,58,59)/t28-,32-,34-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1