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

C93H118F2N16O19S — CID 146243520

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

2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (PubChem CID 146243520) has the molecular formula C93H118F2N16O19S and a molecular weight of 1834.12 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid
• PubChem CID: 146243520
• Molecular Formula: C93H118F2N16O19S
• Molecular Weight: 1834.12 g/mol
• Exact Mass: 1832.84
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic 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)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](Cc2cc(F)cc(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H118F2N16O19S/c1-11-12-27-74-91(128)108(7)50-79(116)100-70(46-81(118)119)87(124)106-82(54(4)5)93(130)110(9)75(42-55-21-15-13-16-22-55)88(125)104-71(40-58-30-34-64(113)35-31-58)89(126)107(6)49-78(115)99-69(44-60-47-97-66-26-20-19-25-65(60)66)86(123)103-68(39-57-28-32-63(112)33-29-57)85(122)102-67(36-53(2)3)84(121)105-73(83(120)98-48-77(96)114)51-131-52-80(117)101-72(41-59-37-61(94)45-62(95)38-59)90(127)111(10)76(92(129)109(74)8)43-56-23-17-14-18-24-56/h13-26,28-35,37-38,45,47,53-54,67-76,82,85,97,102,112-113,122H,11-12,27,36,39-44,46,48-52H2,1-10H3,(H2,96,114)(H,98,120)(H,99,115)(H,100,116)(H,101,117)(H,103,123)(H,104,125)(H,105,121)(H,106,124)(H,118,119)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,85?/m0/s1
• InChIKey: FIVSRDCXGZHOLX-QUDZRNSLSA-N
• XLogP: 2.40
• TPSA: 503.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.12
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (CID 146243520) is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid.

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

The canonical SMILES for 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic 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)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](Cc2cc(F)cc(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

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

The InChIKey is FIVSRDCXGZHOLX-QUDZRNSLSA-N. The full InChI is InChI=1S/C93H118F2N16O19S/c1-11-12-27-74-91(128)108(7)50-79(116)100-70(46-81(118)119)87(124)106-82(54(4)5)93(130)110(9)75(42-55-21-15-13-16-22-55)88(125)104-71(40-58-30-34-64(113)35-31-58)89(126)107(6)49-78(115)99-69(44-60-47-97-66-26-20-19-25-65(60)66)86(123)103-68(39-57-28-32-63(112)33-29-57)85(122)102-67(36-53(2)3)84(121)105-73(83(120)98-48-77(96)114)51-131-52-80(117)101-72(41-59-37-61(94)45-62(95)38-59)90(127)111(10)76(92(129)109(74)8)43-56-23-17-14-18-24-56/h13-26,28-35,37-38,45,47,53-54,67-76,82,85,97,102,112-113,122H,11-12,27,36,39-44,46,48-52H2,1-10H3,(H2,96,114)(H,98,120)(H,99,115)(H,100,116)(H,101,117)(H,103,123)(H,104,125)(H,105,121)(H,106,124)(H,118,119)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,85?/m0/s1.

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

2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid has a molecular weight of 1834.12 g/mol, XLogP of 2.40, 23 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(3,5-difluorophenyl)methyl]-36-hydroxy-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid is sourced from PubChem (CID 146243520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).