3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid

C96H122N16O21S — CID 123503425

About 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid (PubChem CID 123503425) has the molecular formula C96H122N16O21S and a molecular weight of 1868.19 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid
• PubChem CID: 123503425
• Molecular Formula: C96H122N16O21S
• Molecular Weight: 1868.19 g/mol
• Exact Mass: 1866.87
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C96H122N16O21S/c1-11-12-32-76-94(131)108(6)53-80(116)100-71(50-83(120)121)89(126)107-84(57(4)5)96(133)111(9)77(47-59-26-18-14-19-27-59)91(128)105-73(46-62-35-39-65(114)40-36-62)93(130)109(7)75(41-42-82(118)119)90(127)104-70(49-63-51-98-67-31-23-22-30-66(63)67)88(125)103-69(44-61-33-37-64(113)38-34-61)87(124)102-68(43-56(2)3)86(123)106-74(85(122)99-52-79(97)115)54-134-55-81(117)101-72(45-58-24-16-13-17-25-58)92(129)112(10)78(95(132)110(76)8)48-60-28-20-15-21-29-60/h13-31,33-40,51,56-57,68-78,84,98,113-114H,11-12,32,41-50,52-55H2,1-10H3,(H2,97,115)(H,99,122)(H,100,116)(H,101,117)(H,102,124)(H,103,125)(H,104,127)(H,105,128)(H,106,123)(H,107,126)(H,118,119)(H,120,121)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,84?/m0/s1
• InChIKey: NZYILAWZLHFWQO-DHHRUNLGSA-N
• XLogP: 2.56
• TPSA: 537.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.19
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid (CID 123503425) is 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

The InChIKey is NZYILAWZLHFWQO-DHHRUNLGSA-N. The full InChI is InChI=1S/C96H122N16O21S/c1-11-12-32-76-94(131)108(6)53-80(116)100-71(50-83(120)121)89(126)107-84(57(4)5)96(133)111(9)77(47-59-26-18-14-19-27-59)91(128)105-73(46-62-35-39-65(114)40-36-62)93(130)109(7)75(41-42-82(118)119)90(127)104-70(49-63-51-98-67-31-23-22-30-66(63)67)88(125)103-69(44-61-33-37-64(113)38-34-61)87(124)102-68(43-56(2)3)86(123)106-74(85(122)99-52-79(97)115)54-134-55-81(117)101-72(45-58-24-16-13-17-25-58)92(129)112(10)78(95(132)110(76)8)48-60-28-20-15-21-29-60/h13-31,33-40,51,56-57,68-78,84,98,113-114H,11-12,32,41-50,52-55H2,1-10H3,(H2,97,115)(H,99,122)(H,100,116)(H,101,117)(H,102,124)(H,103,125)(H,104,127)(H,105,128)(H,106,123)(H,107,126)(H,118,119)(H,120,121)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,84?/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid?

3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid has a molecular weight of 1868.19 g/mol, XLogP of 2.56, 26 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-15-yl]propanoic acid is sourced from PubChem (CID 123503425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).