(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid

C27H39N3O5 — CID 118568751

IUPAC(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C
InChIInChI=1S/C27H39N3O5/c1-18(2)17-30-22(26-23(34-3)11-8-12-24(26)35-4)16-21(29-30)27(33)28-20(15-25(31)32)14-13-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyPSIDHIJWKPNJFR-FQEVSTJZSA-N
MW485.63 g/mol
LogP5.16
Rot. Bonds12

About (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid

(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 118568751) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID118568751
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C
InChIInChI=1S/C27H39N3O5/c1-18(2)17-30-22(26-23(34-3)11-8-12-24(26)35-4)16-21(29-30)27(33)28-20(15-25(31)32)14-13-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyPSIDHIJWKPNJFR-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid (CID 118568751) is (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C.
What is the InChIKey of (3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is PSIDHIJWKPNJFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-18(2)17-30-22(26-23(34-3)11-8-12-24(26)35-4)16-21(29-30)27(33)28-20(15-25(31)32)14-13-19-9-6-5-7-10-19/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)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid?
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic 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)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 118568751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).