3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid

C27H29FN4O7 — CID 23938019

IUPAC3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(F)cc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C27H29FN4O7/c28-20-11-9-18(10-12-20)26(36)30-13-14-31(27(37)19-7-4-8-21(15-19)32(38)39)25(30)24(35)29-22(16-23(33)34)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,29,35)(H,33,34)
InChIKeyMRXQNYKSLCNKSL-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.20
Rot. Bonds8

About 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23938019) has the molecular formula C27H29FN4O7 and a molecular weight of 540.55 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23938019
Molecular FormulaC27H29FN4O7
Molecular Weight540.55 g/mol
Exact Mass540.20
IUPAC Name3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccc(F)cc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C27H29FN4O7/c28-20-11-9-18(10-12-20)26(36)30-13-14-31(27(37)19-7-4-8-21(15-19)32(38)39)25(30)24(35)29-22(16-23(33)34)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,29,35)(H,33,34)
InChIKeyMRXQNYKSLCNKSL-UHFFFAOYSA-N
XLogP3.20
TPSA150.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

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-chlorobenzoyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23963753
3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23933554
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-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23991397
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
3-[[1-(3,5-difluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23903778
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877972

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid (CID 23938019) is 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccc(F)cc2)CCN1C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is MRXQNYKSLCNKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O7/c28-20-11-9-18(10-12-20)26(36)30-13-14-31(27(37)19-7-4-8-21(15-19)32(38)39)25(30)24(35)29-22(16-23(33)34)17-5-2-1-3-6-17/h4,7-12,15,17,22,25H,1-3,5-6,13-14,16H2,(H,29,35)(H,33,34).
What are the key properties of 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 540.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(4-fluorobenzoyl)-3-(3-nitrobenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).