2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid

C93H122FN17O20S — CID 130415808

About 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid (PubChem CID 130415808) has the molecular formula C93H122FN17O20S and a molecular weight of 1849.16 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid
• PubChem CID: 130415808
• Molecular Formula: C93H122FN17O20S
• Molecular Weight: 1849.16 g/mol
• Exact Mass: 1847.88
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCOC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[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)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H122FN17O20S/c1-8-9-24-75-92(129)111-42-18-26-74(111)88(125)103-68(49-79(116)117)85(122)106-80(54(2)3)93(130)107(4)72(39-43-131-7)86(123)104-70(46-58-31-37-62(113)38-32-58)90(127)110-41-16-15-25-73(110)87(124)102-67(48-59-50-97-64-22-14-13-21-63(59)64)84(121)101-66(44-57-29-35-61(112)36-30-57)83(120)100-65(23-17-40-95)82(119)105-71(81(118)98-51-77(96)114)52-132-53-78(115)99-69(45-56-27-33-60(94)34-28-56)89(126)109(6)76(91(128)108(75)5)47-55-19-11-10-12-20-55/h10-14,19-22,27-38,50,54,65-76,80,97,112-113H,8-9,15-18,23-26,39-49,51-53,95H2,1-7H3,(H2,96,114)(H,98,118)(H,99,115)(H,100,120)(H,101,121)(H,102,124)(H,103,125)(H,104,123)(H,105,119)(H,106,122)(H,116,117)/t65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,80-/m0/s1
• InChIKey: FIHVOVOWKUSMEZ-YFAHWOIKSA-N
• XLogP: 1.41
• TPSA: 535.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.16
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid (CID 130415808) is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCOC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[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)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid?

The InChIKey is FIHVOVOWKUSMEZ-YFAHWOIKSA-N. The full InChI is InChI=1S/C93H122FN17O20S/c1-8-9-24-75-92(129)111-42-18-26-74(111)88(125)103-68(49-79(116)117)85(122)106-80(54(2)3)93(130)107(4)72(39-43-131-7)86(123)104-70(46-58-31-37-62(113)38-32-58)90(127)110-41-16-15-25-73(110)87(124)102-67(48-59-50-97-64-22-14-13-21-63(59)64)84(121)101-66(44-57-29-35-61(112)36-30-57)83(120)100-65(23-17-40-95)82(119)105-71(81(118)98-51-77(96)114)52-132-53-78(115)99-69(45-56-27-33-60(94)34-28-56)89(126)109(6)76(91(128)108(75)5)47-55-19-11-10-12-20-55/h10-14,19-22,27-38,50,54,65-76,80,97,112-113H,8-9,15-18,23-26,39-49,51-53,95H2,1-7H3,(H2,96,114)(H,98,118)(H,99,115)(H,100,120)(H,101,121)(H,102,124)(H,103,125)(H,104,123)(H,105,119)(H,106,122)(H,116,117)/t65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,80-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid?

2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid has a molecular weight of 1849.16 g/mol, XLogP of 1.41, 25 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-6-(2-methoxyethyl)-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[43.4.0.015,19]nonatetracontan-12-yl]acetic acid is sourced from PubChem (CID 130415808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).