3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid

C32H30ClF3N2O4 — CID 67482218

IUPAC3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N2O4/c1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36/h4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40)/t25-/m1/s1
InChIKeyNZYOZBWMGKXIKG-RUZDIDTESA-N
MW599.05 g/mol
LogP7.59
Rot. Bonds9

About 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid (PubChem CID 67482218) has the molecular formula C32H30ClF3N2O4 and a molecular weight of 599.05 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid
PubChem CID67482218
Molecular FormulaC32H30ClF3N2O4
Molecular Weight599.05 g/mol
Exact Mass598.18
IUPAC Name3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N2O4/c1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36/h4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40)/t25-/m1/s1
InChIKeyNZYOZBWMGKXIKG-RUZDIDTESA-N
XLogP7.59
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid (CID 67482218) is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid is CC(C)(C)[C@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is NZYOZBWMGKXIKG-RUZDIDTESA-N. The full InChI is InChI=1S/C32H30ClF3N2O4/c1-31(2,3)25(15-19-7-9-20(10-8-19)30(42)37-14-13-28(39)40)29(41)27-17-21-16-23(33)11-12-26(21)38(27)24-6-4-5-22(18-24)32(34,35)36/h4-12,16-18,25H,13-15H2,1-3H3,(H,37,42)(H,39,40)/t25-/m1/s1.
What are the key properties of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 599.05 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-3,3-dimethylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).