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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid Formula: C44H72N14O12S2 MolecularWeight: 1053.25908

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCCN)N)O

Isomeric SMILES

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

InChI

InChI=1S/C44H72N14O12S2/c1-23(59)35(42(68)57-33(22-72)41(67)56-32(21-71)40(66)52-28(13-8-18-50-44(48)49)37(63)54-30(43(69)70)12-5-7-17-46)58-38(64)29(14-15-34(60)61)53-39(65)31(55-36(62)26(47)10-4-6-16-45)19-24-20-51-27-11-3-2-9-25(24)27/h2-3,9,11,20,23,26,28-33,35,51,59,71-72H,4-8,10,12-19,21-22,45-47H2,1H3,(H,52,66)(H,53,65)(H,54,63)(H,55,62)(H,56,67)(H,57,68)(H,58,64)(H,60,61)(H,69,70)(H4,48,49,50)/t23-,26+,28+,29+,30+,31+,32+,33+,35+/m1/s1