3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

C93H115F4N17O21S — CID 130416148

About 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (PubChem CID 130416148) has the molecular formula C93H115F4N17O21S and a molecular weight of 1915.10 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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• PubChem CID: 130416148
• Molecular Formula: C93H115F4N17O21S
• Molecular Weight: 1915.10 g/mol
• Exact Mass: 1913.81
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C93H115F4N17O21S/c1-7-8-21-71-92(134)114-37-16-23-70(114)87(129)107-66(45-78(121)122)85(127)109-80(50(2)3)93(135)111(5)72(42-51-17-10-9-11-18-51)88(130)104-63(33-35-77(119)120)90(132)113-36-15-14-22-69(113)86(128)106-65(44-55-46-100-61-20-13-12-19-58(55)61)84(126)105-64(40-52-26-30-57(115)31-27-52)83(125)103-62(32-34-74(98)116)82(124)108-68(81(123)101-47-75(99)117)48-136-49-76(118)102-67(41-54-38-59(95)79(97)60(96)39-54)89(131)112(6)73(91(133)110(71)4)43-53-24-28-56(94)29-25-53/h9-13,17-20,24-31,38-39,46,50,62-73,80,100,115H,7-8,14-16,21-23,32-37,40-45,47-49H2,1-6H3,(H2,98,116)(H2,99,117)(H,101,123)(H,102,118)(H,103,125)(H,104,130)(H,105,126)(H,106,128)(H,107,129)(H,108,124)(H,109,127)(H,119,120)(H,121,122)/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,80-/m0/s1
• InChIKey: QQEKUEHTEFJFGG-UXFRDNRTSA-N
• XLogP: 1.47
• TPSA: 560.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.10
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (CID 130416148) is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-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)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The InChIKey is QQEKUEHTEFJFGG-UXFRDNRTSA-N. The full InChI is InChI=1S/C93H115F4N17O21S/c1-7-8-21-71-92(134)114-37-16-23-70(114)87(129)107-66(45-78(121)122)85(127)109-80(50(2)3)93(135)111(5)72(42-51-17-10-9-11-18-51)88(130)104-63(33-35-77(119)120)90(132)113-36-15-14-22-69(113)86(128)106-65(44-55-46-100-61-20-13-12-19-58(55)61)84(126)105-64(40-52-26-30-57(115)31-27-52)83(125)103-62(32-34-74(98)116)82(124)108-68(81(123)101-47-75(99)117)48-136-49-76(118)102-67(41-54-38-59(95)79(97)60(96)39-54)89(131)112(6)73(91(133)110(71)4)43-53-24-28-56(94)29-25-53/h9-13,17-20,24-31,38-39,46,50,62-73,80,100,115H,7-8,14-16,21-23,32-37,40-45,47-49H2,1-6H3,(H2,98,116)(H2,99,117)(H,101,123)(H,102,118)(H,103,125)(H,104,130)(H,105,126)(H,106,128)(H,107,129)(H,108,124)(H,109,127)(H,119,120)(H,121,122)/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid has a molecular weight of 1915.10 g/mol, XLogP of 1.47, 25 rotatable bonds, 15 hydrogen bond donors, and 20 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]-36-(3-amino-3-oxopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130416148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).