3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid

C93H119FN16O20S — CID 130419661

About 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid (PubChem CID 130419661) has the molecular formula C93H119FN16O20S and a molecular weight of 1832.13 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid
• PubChem CID: 130419661
• Molecular Formula: C93H119FN16O20S
• Molecular Weight: 1832.13 g/mol
• Exact Mass: 1830.85
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic 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](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[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/C93H119FN16O20S/c1-9-10-27-73-92(129)110-41-20-29-72(110)87(124)103-68(48-79(116)117)85(122)105-80(54(4)5)93(130)107(7)74(45-55-21-13-11-14-22-55)88(125)99-64(38-39-78(114)115)90(127)109-40-19-28-71(109)86(123)102-67(47-59-49-96-63-26-18-17-25-62(59)63)84(121)101-66(43-58-32-36-61(111)37-33-58)83(120)100-65(42-53(2)3)82(119)104-70(81(118)97-50-76(95)112)51-131-52-77(113)98-69(44-57-30-34-60(94)35-31-57)89(126)108(8)75(91(128)106(73)6)46-56-23-15-12-16-24-56/h11-18,21-26,30-37,49,53-54,64-75,80,96,111H,9-10,19-20,27-29,38-48,50-52H2,1-8H3,(H2,95,112)(H,97,118)(H,98,113)(H,99,125)(H,100,120)(H,101,121)(H,102,123)(H,103,124)(H,104,119)(H,105,122)(H,114,115)(H,116,117)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,80-/m0/s1
• InChIKey: FZZQQSUZXGQOHC-GZRZEDSXSA-N
• XLogP: 2.45
• TPSA: 517.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.13
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid (CID 130419661) is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic 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](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[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 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The InChIKey is FZZQQSUZXGQOHC-GZRZEDSXSA-N. The full InChI is InChI=1S/C93H119FN16O20S/c1-9-10-27-73-92(129)110-41-20-29-72(110)87(124)103-68(48-79(116)117)85(122)105-80(54(4)5)93(130)107(7)74(45-55-21-13-11-14-22-55)88(125)99-64(38-39-78(114)115)90(127)109-40-19-28-71(109)86(123)102-67(47-59-49-96-63-26-18-17-25-62(59)63)84(121)101-66(43-58-32-36-61(111)37-33-58)83(120)100-65(42-53(2)3)82(119)104-70(81(118)97-50-76(95)112)51-131-52-77(113)98-69(44-57-30-34-60(94)35-31-57)89(126)108(8)75(91(128)106(73)6)46-56-23-15-12-16-24-56/h11-18,21-26,30-37,49,53-54,64-75,80,96,111H,9-10,19-20,27-29,38-48,50-52H2,1-8H3,(H2,95,112)(H,97,118)(H,98,113)(H,99,125)(H,100,120)(H,101,121)(H,102,123)(H,103,124)(H,104,119)(H,105,122)(H,114,115)(H,116,117)/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,80-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid has a molecular weight of 1832.13 g/mol, XLogP of 2.45, 24 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-12-(carboxymethyl)-27-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(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[43.3.0.015,19]octatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).