3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

C29H36N4O4 — CID 66778761

IUPAC3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1ccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C3CC3)n2)cc1
InChIInChI=1S/C29H36N4O4/c1-19(2)17-26(30-22-9-7-21(8-10-22)29(36)32(3)16-15-27(34)35)25-18-33(31-28(25)20-5-6-20)23-11-13-24(37-4)14-12-23/h7-14,18-20,26,30H,5-6,15-17H2,1-4H3,(H,34,35)
InChIKeyIFWCHCXJIOHNDW-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.50
Rot. Bonds12

About 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66778761) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66778761
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOc1ccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C3CC3)n2)cc1
InChIInChI=1S/C29H36N4O4/c1-19(2)17-26(30-22-9-7-21(8-10-22)29(36)32(3)16-15-27(34)35)25-18-33(31-28(25)20-5-6-20)23-11-13-24(37-4)14-12-23/h7-14,18-20,26,30H,5-6,15-17H2,1-4H3,(H,34,35)
InChIKeyIFWCHCXJIOHNDW-UHFFFAOYSA-N
XLogP5.50
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[1-[1-(3-ethoxyphenyl)-3-ethylpyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777261
3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol
CID 158118554
3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529401
3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777712
3-[methyl-[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 60988731
3-[[4-[[cyclohexyl-[1-(3,5-difluorophenyl)-3-ethylpyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66778772
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
3-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120524985
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66778176
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088
3-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-methylamino]propanoic acid
CID 119233026

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid (CID 66778761) is 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is COc1ccc(-n2cc(C(CC(C)C)Nc3ccc(C(=O)N(C)CCC(=O)O)cc3)c(C3CC3)n2)cc1.
What is the InChIKey of 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is IFWCHCXJIOHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-19(2)17-26(30-22-9-7-21(8-10-22)29(36)32(3)16-15-27(34)35)25-18-33(31-28(25)20-5-6-20)23-11-13-24(37-4)14-12-23/h7-14,18-20,26,30H,5-6,15-17H2,1-4H3,(H,34,35).
What are the key properties of 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66778761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).