3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid

C80H108N16O19S — CID 121390165

About 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid

3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid (PubChem CID 121390165) has the molecular formula C80H108N16O19S and a molecular weight of 1629.90 g/mol. Its IUPAC name is 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid
• PubChem CID: 121390165
• Molecular Formula: C80H108N16O19S
• Molecular Weight: 1629.90 g/mol
• Exact Mass: 1628.77
• IUPAC Name: 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN[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](CCC(=O)O)C(=O)N1C
• InChI: InChI=1S/C80H108N16O19S/c1-11-12-27-61-78(113)93(7)43-66(100)85-56(39-69(104)105)72(107)89-70(47(4)5)80(115)96(10)63(37-49-23-17-14-18-24-49)75(110)87-58(36-50-28-30-52(97)31-29-50)76(111)92(6)42-65(99)84-55(38-51-40-82-54-26-20-19-25-53(51)54)74(109)91-90-57(34-46(2)3)73(108)88-60(71(106)83-41-64(81)98)44-116-45-67(101)86-59(35-48-21-15-13-16-22-48)77(112)94(8)62(32-33-68(102)103)79(114)95(61)9/h13-26,28-31,40,46-47,55-63,70,82,90,97H,11-12,27,32-39,41-45H2,1-10H3,(H2,81,98)(H,83,106)(H,84,99)(H,85,100)(H,86,101)(H,87,110)(H,88,108)(H,89,107)(H,91,109)(H,102,103)(H,104,105)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,70-/m0/s1
• InChIKey: QLQWMZKWOPBQRC-JGYWQWAWSA-N
• XLogP: 0.02
• TPSA: 500.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.90
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid (CID 121390165) is 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NN[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](CCC(=O)O)C(=O)N1C.

What is the InChIKey of 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid?

The InChIKey is QLQWMZKWOPBQRC-JGYWQWAWSA-N. The full InChI is InChI=1S/C80H108N16O19S/c1-11-12-27-61-78(113)93(7)43-66(100)85-56(39-69(104)105)72(107)89-70(47(4)5)80(115)96(10)63(37-49-23-17-14-18-24-49)75(110)87-58(36-50-28-30-52(97)31-29-50)76(111)92(6)42-65(99)84-55(38-51-40-82-54-26-20-19-25-53(51)54)74(109)91-90-57(34-46(2)3)73(108)88-60(71(106)83-41-64(81)98)44-116-45-67(101)86-59(35-48-21-15-13-16-22-48)77(112)94(8)62(32-33-68(102)103)79(114)95(61)9/h13-26,28-31,40,46-47,55-63,70,82,90,97H,11-12,27,32-39,41-45H2,1-10H3,(H2,81,98)(H,83,106)(H,84,99)(H,85,100)(H,86,101)(H,87,110)(H,88,108)(H,89,107)(H,91,109)(H,102,103)(H,104,105)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,70-/m0/s1.

What are the key properties of 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid?

3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid has a molecular weight of 1629.90 g/mol, XLogP of 0.02, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,10S,16S,19S,22S,25S,31S,34S,37S)-3-[(2-amino-2-oxoethyl)carbamoyl]-19,37-dibenzyl-31-butyl-25-(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-14,20,29,32,35-pentamethyl-6-(2-methylpropyl)-5,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-22-propan-2-yl-1-thia-4,7,8,11,14,17,20,23,26,29,32,35,38-tridecazacyclotetracont-34-yl]propanoic acid is sourced from PubChem (CID 121390165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).