(2R)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]prolyl]amino]-4-keto-butanoyl]amino]-3-mercapto-propionic acid Formula: C45H70N16O13S2 MolecularWeight: 1107.2667

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C45H70N16O13S2/c46-12-4-3-9-27(43(72)61-14-6-11-33(61)42(71)58-30(17-35(49)64)40(69)60-32(21-76)44(73)74)55-38(67)28(15-22-18-53-25-8-2-1-7-23(22)25)56-41(70)31(19-62)59-39(68)29(16-34(48)63)57-37(66)26(10-5-13-52-45(50)51)54-36(65)24(47)20-75/h1-2,7-8,18,24,26-33,53,62,75-76H,3-6,9-17,19-21,46-47H2,(H2,48,63)(H2,49,64)(H,54,65)(H,55,67)(H,56,70)(H,57,66)(H,58,71)(H,59,68)(H,60,69)(H,73,74)(H4,50,51,52)/t24-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1