(4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[(2S)-2-[[2-[[(1S)-2-[[(1R)-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-5-[(2S)-2-[[[2-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-[(2S)-2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-5-[(2S)-2-[[2-[[(1S)-2-[[(1R)-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]pyrrolidino]-5-keto-valeric acid Formula: C49H66N14O13S2 MolecularWeight: 1123.26434

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)N)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CO)N)C(=O)NCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C49H66N14O13S2/c50-29(22-64)41(68)60-35(18-26-20-55-31-10-4-2-8-28(26)31)43(70)62-36(23-77)44(71)58-32(13-14-40(66)67)47(74)63-16-6-12-38(63)46(73)56-21-39(65)57-34(17-25-19-54-30-9-3-1-7-27(25)30)42(69)61-37(24-78)45(72)59-33(48(75)76)11-5-15-53-49(51)52/h1-4,7-10,19-20,29,32-38,54-55,64,77-78H,5-6,11-18,21-24,50H2,(H,56,73)(H,57,65)(H,58,71)(H,59,72)(H,60,68)(H,61,69)(H,62,70)(H,66,67)(H,75,76)(H4,51,52,53)/t29-,32-,33-,34-,35-,36-,37-,38-/m0/s1