(3S)-3-[[(5S,8S,19S)-19-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentakis(oxidanylidene)-1,4,7,11,16-pentazacycloicos-8-yl]carbonylamino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(5S,8S,19S)-19-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentakis(oxidanylidene)-1,4,7,11,16-pentazacycloicos-8-yl]carbonylamino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentaoxo-1,4,7,11,16-pentazacycloicosane-8-carbonyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[[(5S,8S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentaoxo-1,4,7,11,16-pentazacycloeicos-8-yl]-oxomethyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(5S,8S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentaoxo-1,4,7,11,16-pentazacycloicosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentaketo-1,4,7,11,16-pentazacycloeicosane-8-carbonyl]amino]-4-keto-butyric acid Formula: C47H57N11O12 MolecularWeight: 968.02198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=O)CCC(=O)NCCC(NC(=O)C(NC(=O)CNC(=O)C1NC(=O)C(CC2=CC=C(C=C2)O)N)CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

Isomeric SMILES

C1CNC(=O)CCC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]1NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C47H57N11O12/c48-31(20-27-10-12-29(59)13-11-27)43(66)55-33-16-18-50-38(60)14-15-39(61)51-19-17-34(45(68)58-37(23-41(63)64)47(70)57-35(42(49)65)21-26-6-2-1-3-7-26)56-46(69)36(54-40(62)25-53-44(33)67)22-28-24-52-32-9-5-4-8-30(28)32/h1-13,24,31,33-37,52,59H,14-23,25,48H2,(H2,49,65)(H,50,60)(H,51,61)(H,53,67)(H,54,62)(H,55,66)(H,56,69)(H,57,70)(H,58,68)(H,63,64)/t31-,33-,34-,35-,36-,37-/m0/s1