2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetic acid CAS Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]acetic acid IUPAC Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid Traditional Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetic acid Formula: C56H74N12O14 MolecularWeight: 1139.25876

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)O)NC(=O)C(C)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O

InChI

InChI=1S/C56H74N12O14/c1-29(2)22-43(66-48(74)30(3)57)56(82)68-21-11-16-44(68)54(80)65-40(24-34-17-19-36(70)20-18-34)51(77)63-41(25-35-27-59-38-15-10-9-14-37(35)38)52(78)64-42(26-45(58)71)53(79)62-39(23-33-12-7-6-8-13-33)50(76)61-31(4)49(75)67-47(32(5)69)55(81)60-28-46(72)73/h6-10,12-15,17-20,27,29-32,39-44,47,59,69-70H,11,16,21-26,28,57H2,1-5H3,(H2,58,71)(H,60,81)(H,61,76)(H,62,79)(H,63,77)(H,64,78)(H,65,80)(H,66,74)(H,67,75)(H,72,73)/t30-,31-,32+,39-,40-,41-,42-,43-,44-,47-/m0/s1