3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid

C95H120N16O21S — CID 163768466

About 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid

3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid (PubChem CID 163768466) has the molecular formula C95H120N16O21S and a molecular weight of 1854.16 g/mol. Its IUPAC name is 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid
• PubChem CID: 163768466
• Molecular Formula: C95H120N16O21S
• Molecular Weight: 1854.16 g/mol
• Exact Mass: 1852.85
• IUPAC Name: 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid
• SMILES: CCCCC1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=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/C95H120N16O21S/c1-10-11-31-75-90(127)101-67(40-41-81(117)118)85(122)104-71(49-82(119)120)89(126)107-83(56(4)5)95(132)110(8)76(46-58-25-17-13-18-26-58)91(128)105-72(45-61-34-38-64(113)39-35-61)92(129)108(6)52-79(115)99-70(48-62-50-97-66-30-22-21-29-65(62)66)88(125)103-69(43-60-32-36-63(112)37-33-60)87(124)102-68(42-55(2)3)86(123)106-74(84(121)98-51-78(96)114)53-133-54-80(116)100-73(44-57-23-15-12-16-24-57)93(130)111(9)77(94(131)109(75)7)47-59-27-19-14-20-28-59/h12-30,32-39,50,55-56,67-77,83,97,112-113H,10-11,31,40-49,51-54H2,1-9H3,(H2,96,114)(H,98,121)(H,99,115)(H,100,116)(H,101,127)(H,102,124)(H,103,125)(H,104,122)(H,105,128)(H,106,123)(H,107,126)(H,117,118)(H,119,120)/t67-,68-,69-,70-,71-,72-,73-,74-,75?,76?,77-,83-/m0/s1
• InChIKey: MEJWOAAMEITTKW-CLCMAUBRSA-N
• XLogP: 2.22
• TPSA: 546.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.16
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid (CID 163768466) is 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid is CCCCC1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=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-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid?

The InChIKey is MEJWOAAMEITTKW-CLCMAUBRSA-N. The full InChI is InChI=1S/C95H120N16O21S/c1-10-11-31-75-90(127)101-67(40-41-81(117)118)85(122)104-71(49-82(119)120)89(126)107-83(56(4)5)95(132)110(8)76(46-58-25-17-13-18-26-58)91(128)105-72(45-61-34-38-64(113)39-35-61)92(129)108(6)52-79(115)99-70(48-62-50-97-66-30-22-21-29-65(62)66)88(125)103-69(43-60-32-36-63(112)37-33-60)87(124)102-68(42-55(2)3)86(123)106-74(84(121)98-51-78(96)114)53-133-54-80(116)100-73(44-57-23-15-12-16-24-57)93(130)111(9)77(94(131)109(75)7)47-59-27-19-14-20-28-59/h12-30,32-39,50,55-56,67-77,83,97,112-113H,10-11,31,40-49,51-54H2,1-9H3,(H2,96,114)(H,98,121)(H,99,115)(H,100,116)(H,101,127)(H,102,124)(H,103,125)(H,104,122)(H,105,128)(H,106,123)(H,107,126)(H,117,118)(H,119,120)/t67-,68-,69-,70-,71-,72-,73-,74-,75?,76?,77-,83-/m0/s1.

What are the key properties of 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid?

3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid has a molecular weight of 1854.16 g/mol, XLogP of 2.22, 26 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,14S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,22,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-14-yl]propanoic acid is sourced from PubChem (CID 163768466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).