(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid

C27H39N3O5 — CID 146176097

IUPAC(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC(C)C)CC(=O)O)n(CC2CCCCC2)n1
InChIInChI=1S/C27H39N3O5/c1-18(2)13-14-20(15-25(31)32)28-27(33)22-16-21(26-23(34-3)11-8-12-24(26)35-4)29-30(22)17-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyBIZZSAKYRUXTAF-FQEVSTJZSA-N
MW485.63 g/mol
LogP5.16
Rot. Bonds12

About (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid

(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid (PubChem CID 146176097) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid
PubChem CID146176097
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC(C)C)CC(=O)O)n(CC2CCCCC2)n1
InChIInChI=1S/C27H39N3O5/c1-18(2)13-14-20(15-25(31)32)28-27(33)22-16-21(26-23(34-3)11-8-12-24(26)35-4)29-30(22)17-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyBIZZSAKYRUXTAF-FQEVSTJZSA-N
XLogP5.16
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carbonyl]amino]pentanoic acid
CID 129226897
3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 144973898
2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568687
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683
N-[5-cyclohexyl-1-(2-methoxyethylamino)-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 139375104
N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
CID 118569027
(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568825
N-[(2S)-4-cyclohexyl-1-[2-methoxyethyl(methyl)amino]butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 146176347
methyl 2-[[(3S)-6-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]hexanoyl]amino]acetate
CID 118568754
methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 118568873
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide
CID 118568977

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid?
The IUPAC name of (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid (CID 146176097) is (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid.
What is the SMILES notation for (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid?
The canonical SMILES for (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC(C)C)CC(=O)O)n(CC2CCCCC2)n1.
What is the InChIKey of (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid?
The InChIKey is BIZZSAKYRUXTAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-18(2)13-14-20(15-25(31)32)28-27(33)22-16-21(26-23(34-3)11-8-12-24(26)35-4)29-30(22)17-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid?
(3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid has a molecular weight of 485.63 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(cyclohexylmethyl)-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-6-methylheptanoic acid is sourced from PubChem (CID 146176097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).