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

Systemtic Name: tert-butyl (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentakis(oxidanylidene)-1,4,7,11,16-pentazacycloicos-8-yl]carbonylamino]-4-oxidanylidene-butanoate Openeye Name: tert-butyl (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-2-(tert-butoxycarbonylamino)-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-butanoate CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[[(5S,8S,19S)-19-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-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-oxobutanoic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,12,15,20-pentaoxo-1,4,7,11,16-pentazacycloicosane-8-carbonyl]amino]-4-oxobutanoate Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(5S,8S,19S)-19-[[(2S)-2-(tert-butoxycarbonylamino)-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 tert-butyl ester Formula: C56H73N11O14 MolecularWeight: 1124.24412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCNC(=O)CCC(=O)NCCC(C(=O)NCC(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCNC(=O)CCC(=O)NCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C56H73N11O14/c1-55(2,3)80-47(72)29-43(53(78)65-40(48(57)73)26-32-12-8-7-9-13-32)66-50(75)39-23-25-59-45(70)21-20-44(69)58-24-22-38(63-51(76)41(67-54(79)81-56(4,5)6)27-33-16-18-35(68)19-17-33)49(74)61-31-46(71)62-42(52(77)64-39)28-34-30-60-37-15-11-10-14-36(34)37/h7-19,30,38-43,60,68H,20-29,31H2,1-6H3,(H2,57,73)(H,58,69)(H,59,70)(H,61,74)(H,62,71)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,67,79)/t38-,39-,40-,41-,42-,43-/m0/s1