2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

C96H119F2N17O22S — CID 130415826

About 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (PubChem CID 130415826) has the molecular formula C96H119F2N17O22S and a molecular weight of 1933.17 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• PubChem CID: 130415826
• Molecular Formula: C96H119F2N17O22S
• Molecular Weight: 1933.17 g/mol
• Exact Mass: 1931.84
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• SMILES: COCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=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(OC)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C96H119F2N17O22S/c1-53(2)83-96(135)112(4)76(41-54-17-10-8-11-18-54)89(128)108-73(39-57-26-31-63(137-7)32-27-57)93(132)114-49-61(117)44-77(114)90(129)106-70(43-59-47-101-67-22-15-14-21-64(59)67)87(126)105-69(38-56-24-29-60(116)30-25-56)86(125)104-68(23-16-35-99)85(124)109-74(84(123)102-48-80(100)119)51-138-52-81(120)103-72(40-58-28-33-65(97)66(98)37-58)92(131)113(5)79(42-55-19-12-9-13-20-55)94(133)111(3)75(34-36-136-6)95(134)115-50-62(118)45-78(115)91(130)107-71(46-82(121)122)88(127)110-83/h8-15,17-22,24-33,37,47,53,61-62,68-79,83,101,116-118H,16,23,34-36,38-46,48-52,99H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,129)(H,107,130)(H,108,128)(H,109,124)(H,110,127)(H,121,122)/t61-,62-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,83-/m0/s1
• InChIKey: CUYJFGIXEJNKON-MAGYMCEZSA-N
• XLogP: -0.55
• TPSA: 564.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.17
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (CID 130415826) is 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is COCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=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(OC)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The InChIKey is CUYJFGIXEJNKON-MAGYMCEZSA-N. The full InChI is InChI=1S/C96H119F2N17O22S/c1-53(2)83-96(135)112(4)76(41-54-17-10-8-11-18-54)89(128)108-73(39-57-26-31-63(137-7)32-27-57)93(132)114-49-61(117)44-77(114)90(129)106-70(43-59-47-101-67-22-15-14-21-64(59)67)87(126)105-69(38-56-24-29-60(116)30-25-56)86(125)104-68(23-16-35-99)85(124)109-74(84(123)102-48-80(100)119)51-138-52-81(120)103-72(40-58-28-33-65(97)66(98)37-58)92(131)113(5)79(42-55-19-12-9-13-20-55)94(133)111(3)75(34-36-136-6)95(134)115-50-62(118)45-78(115)91(130)107-71(46-82(121)122)88(127)110-83/h8-15,17-22,24-33,37,47,53,61-62,68-79,83,101,116-118H,16,23,34-36,38-46,48-52,99H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,129)(H,107,130)(H,108,128)(H,109,124)(H,110,127)(H,121,122)/t61-,62-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,83-/m0/s1.

What are the key properties of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid has a molecular weight of 1933.17 g/mol, XLogP of -0.55, 25 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-21-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is sourced from PubChem (CID 130415826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).