3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid

C41H46N2O4 — CID 101075473

IUPAC3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid
SMILESCc1cc(C2(c3cc(C)c(NC(=O)c4cccc(C(=O)O)c4)c(C)c3)CCCCC2)cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H46N2O4/c1-25-20-33(21-26(2)35(25)42-37(44)29-14-16-32(17-15-29)40(5,6)7)41(18-9-8-10-19-41)34-22-27(3)36(28(4)23-34)43-38(45)30-12-11-13-31(24-30)39(46)47/h11-17,20-24H,8-10,18-19H2,1-7H3,(H,42,44)(H,43,45)(H,46,47)
InChIKeyXJZHYCVZICXIHA-UHFFFAOYSA-N
MW630.83 g/mol
LogP9.67
Rot. Bonds7

About 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid

3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid (PubChem CID 101075473) has the molecular formula C41H46N2O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid
PubChem CID101075473
Molecular FormulaC41H46N2O4
Molecular Weight630.83 g/mol
Exact Mass630.35
IUPAC Name3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid
SMILESCc1cc(C2(c3cc(C)c(NC(=O)c4cccc(C(=O)O)c4)c(C)c3)CCCCC2)cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H46N2O4/c1-25-20-33(21-26(2)35(25)42-37(44)29-14-16-32(17-15-29)40(5,6)7)41(18-9-8-10-19-41)34-22-27(3)36(28(4)23-34)43-38(45)30-12-11-13-31(24-30)39(46)47/h11-17,20-24H,8-10,18-19H2,1-7H3,(H,42,44)(H,43,45)(H,46,47)
InChIKeyXJZHYCVZICXIHA-UHFFFAOYSA-N
XLogP9.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid (CID 101075473) is 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid is Cc1cc(C2(c3cc(C)c(NC(=O)c4cccc(C(=O)O)c4)c(C)c3)CCCCC2)cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid?
The InChIKey is XJZHYCVZICXIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O4/c1-25-20-33(21-26(2)35(25)42-37(44)29-14-16-32(17-15-29)40(5,6)7)41(18-9-8-10-19-41)34-22-27(3)36(28(4)23-34)43-38(45)30-12-11-13-31(24-30)39(46)47/h11-17,20-24H,8-10,18-19H2,1-7H3,(H,42,44)(H,43,45)(H,46,47).
What are the key properties of 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid?
3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid has a molecular weight of 630.83 g/mol, XLogP of 9.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 101075473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).