4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C33H40N2O4 — CID 68867793

IUPAC4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)c1cc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1)CC(=O)O
InChIInChI=1S/C33H40N2O4/c1-32(2,3)25-14-12-22(13-15-25)30(38)24-11-10-23-18-28(31(39)34-20-33(4,5)19-29(36)37)35-27(26(23)17-24)16-21-8-6-7-9-21/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,34,39)(H,36,37)
InChIKeyRAIZSEIDODJMHR-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.73
Rot. Bonds9

About 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid

4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68867793) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID68867793
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(CNC(=O)c1cc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1)CC(=O)O
InChIInChI=1S/C33H40N2O4/c1-32(2,3)25-14-12-22(13-15-25)30(38)24-11-10-23-18-28(31(39)34-20-33(4,5)19-29(36)37)35-27(26(23)17-24)16-21-8-6-7-9-21/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,34,39)(H,36,37)
InChIKeyRAIZSEIDODJMHR-UHFFFAOYSA-N
XLogP6.73
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 68867793) is 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(CNC(=O)c1cc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2c(CC2CCCC2)n1)CC(=O)O.
What is the InChIKey of 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is RAIZSEIDODJMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-32(2,3)25-14-12-22(13-15-25)30(38)24-11-10-23-18-28(31(39)34-20-33(4,5)19-29(36)37)35-27(26(23)17-24)16-21-8-6-7-9-21/h10-15,17-18,21H,6-9,16,19-20H2,1-5H3,(H,34,39)(H,36,37).
What are the key properties of 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 528.69 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-tert-butylbenzoyl)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68867793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).