2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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

C91H124FN17O19S — CID 130415840

About 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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 130415840) has the molecular formula C91H124FN17O19S and a molecular weight of 1811.16 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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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: 130415840
• Molecular Formula: C91H124FN17O19S
• Molecular Weight: 1811.16 g/mol
• Exact Mass: 1809.90
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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](CC(C)C)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)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/C91H124FN17O19S/c1-11-12-25-71-90(127)109-39-20-27-70(109)85(122)102-66(46-77(114)115)83(120)104-78(53(6)7)91(128)106(9)72(41-52(4)5)86(123)98-62(36-37-74(93)111)88(125)108-38-19-18-26-69(108)84(121)101-65(45-57-47-95-61-24-17-16-23-60(57)61)82(119)100-64(42-56-30-34-59(110)35-31-56)81(118)99-63(40-51(2)3)80(117)103-68(79(116)96-48-75(94)112)49-129-50-76(113)97-67(43-55-28-32-58(92)33-29-55)87(124)107(10)73(89(126)105(71)8)44-54-21-14-13-15-22-54/h13-17,21-24,28-35,47,51-53,62-73,78,95,110H,11-12,18-20,25-27,36-46,48-50H2,1-10H3,(H2,93,111)(H2,94,112)(H,96,116)(H,97,113)(H,98,123)(H,99,118)(H,100,119)(H,101,121)(H,102,122)(H,103,117)(H,104,120)(H,114,115)/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,78-/m0/s1
• InChIKey: KPMYHFQSJMQNLK-ZNQGJSASSA-N
• XLogP: 2.04
• TPSA: 522.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1811.16
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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 130415840) is 2-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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](CC(C)C)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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 KPMYHFQSJMQNLK-ZNQGJSASSA-N. The full InChI is InChI=1S/C91H124FN17O19S/c1-11-12-25-71-90(127)109-39-20-27-70(109)85(122)102-66(46-77(114)115)83(120)104-78(53(6)7)91(128)106(9)72(41-52(4)5)86(123)98-62(36-37-74(93)111)88(125)108-38-19-18-26-69(108)84(121)101-65(45-57-47-95-61-24-17-16-23-60(57)61)82(119)100-64(42-56-30-34-59(110)35-31-56)81(118)99-63(40-51(2)3)80(117)103-68(79(116)96-48-75(94)112)49-129-50-76(113)97-67(43-55-28-32-58(92)33-29-55)87(124)107(10)73(89(126)105(71)8)44-54-21-14-13-15-22-54/h13-17,21-24,28-35,47,51-53,62-73,78,95,110H,11-12,18-20,25-27,36-46,48-50H2,1-10H3,(H2,93,111)(H2,94,112)(H,96,116)(H,97,113)(H,98,123)(H,99,118)(H,100,119)(H,101,121)(H,102,122)(H,103,117)(H,104,120)(H,114,115)/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,78-/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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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 1811.16 g/mol, XLogP of 2.04, 24 rotatable bonds, 14 hydrogen bond donors, and 19 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]-3-(3-amino-3-oxopropyl)-24-benzyl-21-butyl-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-6,36-bis(2-methylpropyl)-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 130415840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).