(2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-1-[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]prolyl]amino]-3-methyl-butyric acid Formula: C49H79N11O10S MolecularWeight: 1014.28426

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCSC)NC(=O)C(CC(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C49H79N11O10S/c1-9-29(6)41(48(68)53-26-39(61)60-21-14-18-38(60)47(67)58-40(28(4)5)49(69)70)59-45(65)35(17-12-13-20-50)55-42(62)30(7)54-46(66)37(24-31-25-52-34-16-11-10-15-32(31)34)57-44(64)36(19-22-71-8)56-43(63)33(51)23-27(2)3/h10-11,15-16,25,27-30,33,35-38,40-41,52H,9,12-14,17-24,26,50-51H2,1-8H3,(H,53,68)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,59,65)(H,69,70)/t29-,30-,33-,35-,36-,37-,38-,40-,41-/m0/s1