3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C32H42N4O6 — CID 23940483

IUPAC3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C32H42N4O6/c1-32(2,3)23-12-10-22(11-13-23)30(40)35-18-19-36(31(41)33-24-14-16-25(42-4)17-15-24)29(35)28(39)34-26(20-27(37)38)21-8-6-5-7-9-21/h10-17,21,26,29H,5-9,18-20H2,1-4H3,(H,33,41)(H,34,39)(H,37,38)
InChIKeyOTBUSEZXFFBSHM-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.85
Rot. Bonds8

About 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23940483) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23940483
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1ccc(NC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C32H42N4O6/c1-32(2,3)23-12-10-22(11-13-23)30(40)35-18-19-36(31(41)33-24-14-16-25(42-4)17-15-24)29(35)28(39)34-26(20-27(37)38)21-8-6-5-7-9-21/h10-17,21,26,29H,5-9,18-20H2,1-4H3,(H,33,41)(H,34,39)(H,37,38)
InChIKeyOTBUSEZXFFBSHM-UHFFFAOYSA-N
XLogP4.85
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23934130
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23791708
3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23855409
3-[[1-(3-cyclopentylpropanoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23905596
N-(4-tert-butylphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 113006982
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
3-[[1-benzylsulfonyl-3-[(4-chlorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23742204
2-N-(4-aminocyclohexyl)-3-(3,4-dimethylbenzoyl)-1-N-(4-methoxyphenyl)imidazolidine-1,2-dicarboxamide
CID 23876492
2-N-(2-aminoethyl)-1-N-(4-methoxyphenyl)-3-(pyridine-3-carbonyl)imidazolidine-1,2-dicarboxamide
CID 23932909
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55965832

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23940483) is 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is COc1ccc(NC(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is OTBUSEZXFFBSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-32(2,3)23-12-10-22(11-13-23)30(40)35-18-19-36(31(41)33-24-14-16-25(42-4)17-15-24)29(35)28(39)34-26(20-27(37)38)21-8-6-5-7-9-21/h10-17,21,26,29H,5-9,18-20H2,1-4H3,(H,33,41)(H,34,39)(H,37,38).
What are the key properties of 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 578.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23940483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).