3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C27H31BrN4O6 — CID 23791708

IUPAC3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cncc(Br)c3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C27H31BrN4O6/c1-38-21-9-5-8-18(13-21)26(36)31-10-11-32(27(37)19-12-20(28)16-29-15-19)25(31)24(35)30-22(14-23(33)34)17-6-3-2-4-7-17/h5,8-9,12-13,15-17,22,25H,2-4,6-7,10-11,14H2,1H3,(H,30,35)(H,33,34)
InChIKeyVZQKKDNXMSKULL-UHFFFAOYSA-N
MW587.47 g/mol
LogP3.32
Rot. Bonds8

About 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23791708) has the molecular formula C27H31BrN4O6 and a molecular weight of 587.47 g/mol. Its IUPAC name is 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23791708
Molecular FormulaC27H31BrN4O6
Molecular Weight587.47 g/mol
Exact Mass586.14
IUPAC Name3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3cncc(Br)c3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1
InChIInChI=1S/C27H31BrN4O6/c1-38-21-9-5-8-18(13-21)26(36)31-10-11-32(27(37)19-12-20(28)16-29-15-19)25(31)24(35)30-22(14-23(33)34)17-6-3-2-4-7-17/h5,8-9,12-13,15-17,22,25H,2-4,6-7,10-11,14H2,1H3,(H,30,35)(H,33,34)
InChIKeyVZQKKDNXMSKULL-UHFFFAOYSA-N
XLogP3.32
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-(oxolane-2-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23733779
3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
3-[[1-(4-bromobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23855409
3-cyclohexyl-3-[[1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23761178
3-[[1-(4-tert-butylbenzoyl)-3-[(4-methoxyphenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23940483
3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23938019
3-[[1-(6-chloropyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23820153
(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796701
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23909512
3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
CID 23934130
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23791708) is 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is COc1cccc(C(=O)N2CCN(C(=O)c3cncc(Br)c3)C2C(=O)NC(CC(=O)O)C2CCCCC2)c1.
What is the InChIKey of 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is VZQKKDNXMSKULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O6/c1-38-21-9-5-8-18(13-21)26(36)31-10-11-32(27(37)19-12-20(28)16-29-15-19)25(31)24(35)30-22(14-23(33)34)17-6-3-2-4-7-17/h5,8-9,12-13,15-17,22,25H,2-4,6-7,10-11,14H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 587.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromopyridine-3-carbonyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23791708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).