3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid

C31H40N4O4 — CID 66778825

IUPAC3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid
SMILESCCOc1cccc(-n2cc(C(Nc3ccc(C(=O)NCC(C)C(=O)O)cc3)C3CCCCC3)c(CC)n2)c1
InChIInChI=1S/C31H40N4O4/c1-4-28-27(20-35(34-28)25-12-9-13-26(18-25)39-5-2)29(22-10-7-6-8-11-22)33-24-16-14-23(15-17-24)30(36)32-19-21(3)31(37)38/h9,12-18,20-22,29,33H,4-8,10-11,19H2,1-3H3,(H,32,36)(H,37,38)
InChIKeyGKKYBFQDSLOUPB-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.02
Rot. Bonds12

About 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid

3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid (PubChem CID 66778825) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid
PubChem CID66778825
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid
SMILESCCOc1cccc(-n2cc(C(Nc3ccc(C(=O)NCC(C)C(=O)O)cc3)C3CCCCC3)c(CC)n2)c1
InChIInChI=1S/C31H40N4O4/c1-4-28-27(20-35(34-28)25-12-9-13-26(18-25)39-5-2)29(22-10-7-6-8-11-22)33-24-16-14-23(15-17-24)30(36)32-19-21(3)31(37)38/h9,12-18,20-22,29,33H,4-8,10-11,19H2,1-3H3,(H,32,36)(H,37,38)
InChIKeyGKKYBFQDSLOUPB-UHFFFAOYSA-N
XLogP6.02
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

[4-[4-[[4-(2-carboxyethylcarbamoyl)anilino]-cyclohexylmethyl]-3-ethylpyrazol-1-yl]phenyl]oxidanium
CID 163511584
3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777261
3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777712
3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66778176
3-[[4-[[cyclohexyl-[1-(4-fluoro-2-methylphenyl)-3-methylpyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 66777133
(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806289
4-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2420633
2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119237324
N-[2-(3-ethoxyphenoxy)propyl]cyclohexanamine
CID 62584741
3-[[4-[[cyclohexyl-[1-(4-fluorophenyl)-4-methylpyrrol-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529526
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
N-(2-cyclohexyl-2-hydroxyethyl)-3,4-diethoxybenzamide
CID 90498823

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid (CID 66778825) is 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid is CCOc1cccc(-n2cc(C(Nc3ccc(C(=O)NCC(C)C(=O)O)cc3)C3CCCCC3)c(CC)n2)c1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is GKKYBFQDSLOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-4-28-27(20-35(34-28)25-12-9-13-26(18-25)39-5-2)29(22-10-7-6-8-11-22)33-24-16-14-23(15-17-24)30(36)32-19-21(3)31(37)38/h9,12-18,20-22,29,33H,4-8,10-11,19H2,1-3H3,(H,32,36)(H,37,38).
What are the key properties of 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid?
3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 532.69 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 66778825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).