(3S)-3-[[(5S,8S,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentakis(oxidanylidene)-1,4,7,13,18-pentazacyclotricos-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,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentakis(oxidanylidene)-1,4,7,13,18-pentazacyclotricos-8-yl]carbonylamino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(5S,8S,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentaoxo-1,4,7,13,18-pentazacyclotricosane-8-carbonyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[[(5S,8S,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentaoxo-1,4,7,13,18-pentazacyclotricos-8-yl]-oxomethyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(5S,8S,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentaoxo-1,4,7,13,18-pentazacyclotricosane-8-carbonyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(5S,8S,22S)-22-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(1H-indol-3-ylmethyl)-3,6,14,17,23-pentaketo-1,4,7,13,18-pentazacyclotricosane-8-carbonyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C52H65N11O13 MolecularWeight: 1052.1384

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2CCCNC(=O)CCC(=O)NCCCCC(NC(=O)C(NC(=O)CNC2=O)CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CNC2=O)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/C52H65N11O13/c1-30(64)58-40(25-32-16-18-34(65)19-17-32)50(74)60-37-15-9-23-55-44(67)21-20-43(66)54-22-8-7-14-38(49(73)63-42(27-46(69)70)52(76)62-39(47(53)71)24-31-10-3-2-4-11-31)61-51(75)41(59-45(68)29-57-48(37)72)26-33-28-56-36-13-6-5-12-35(33)36/h2-6,10-13,16-19,28,37-42,56,65H,7-9,14-15,20-27,29H2,1H3,(H2,53,71)(H,54,66)(H,55,67)(H,57,72)(H,58,64)(H,59,68)(H,60,74)(H,61,75)(H,62,76)(H,63,73)(H,69,70)/t37-,38-,39-,40-,41-,42-/m0/s1