3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

C29H38FN5O5 — CID 23993676

IUPAC3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)C1C(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C29H38FN5O5/c1-29(2,3)23-17-22(33(4)32-23)28(40)35-15-14-34(27(39)19-10-12-20(30)13-11-19)26(35)25(38)31-21(16-24(36)37)18-8-6-5-7-9-18/h10-13,17-18,21,26H,5-9,14-16H2,1-4H3,(H,31,38)(H,36,37)
InChIKeyVJYRXZGWDJTCCM-UHFFFAOYSA-N
MW555.65 g/mol
LogP3.32
Rot. Bonds7

About 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23993676) has the molecular formula C29H38FN5O5 and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23993676
Molecular FormulaC29H38FN5O5
Molecular Weight555.65 g/mol
Exact Mass555.29
IUPAC Name3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)C1C(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C29H38FN5O5/c1-29(2,3)23-17-22(33(4)32-23)28(40)35-15-14-34(27(39)19-10-12-20(30)13-11-19)26(35)25(38)31-21(16-24(36)37)18-8-6-5-7-9-18/h10-13,17-18,21,26H,5-9,14-16H2,1-4H3,(H,31,38)(H,36,37)
InChIKeyVJYRXZGWDJTCCM-UHFFFAOYSA-N
XLogP3.32
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23993676) is 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)C1C(=O)NC(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is VJYRXZGWDJTCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O5/c1-29(2,3)23-17-22(33(4)32-23)28(40)35-15-14-34(27(39)19-10-12-20(30)13-11-19)26(35)25(38)31-21(16-24(36)37)18-8-6-5-7-9-18/h10-13,17-18,21,26H,5-9,14-16H2,1-4H3,(H,31,38)(H,36,37).
What are the key properties of 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 555.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23993676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).