N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C26H31N5O3 — CID 155552777

IUPACN-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc2)cn1
InChIInChI=1S/C26H31N5O3/c1-17(2)8-13-22(24(27)32)30-26(34)20-11-9-19(10-12-20)14-28-25(33)21-15-29-31(16-21)23-7-5-4-6-18(23)3/h4-7,9-12,15-17,22H,8,13-14H2,1-3H3,(H2,27,32)(H,28,33)(H,30,34)/t22-/m0/s1
InChIKeyBNVWGKQJYMZHIO-QFIPXVFZSA-N
MW461.57 g/mol
LogP3.13
Rot. Bonds10

About N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 155552777) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID155552777
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc2)cn1
InChIInChI=1S/C26H31N5O3/c1-17(2)8-13-22(24(27)32)30-26(34)20-11-9-19(10-12-20)14-28-25(33)21-15-29-31(16-21)23-7-5-4-6-18(23)3/h4-7,9-12,15-17,22H,8,13-14H2,1-3H3,(H2,27,32)(H,28,33)(H,30,34)/t22-/m0/s1
InChIKeyBNVWGKQJYMZHIO-QFIPXVFZSA-N
XLogP3.13
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 155552777) is N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC(C)C)C(N)=O)cc2)cn1.
What is the InChIKey of N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is BNVWGKQJYMZHIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(2)8-13-22(24(27)32)30-26(34)20-11-9-19(10-12-20)14-28-25(33)21-15-29-31(16-21)23-7-5-4-6-18(23)3/h4-7,9-12,15-17,22H,8,13-14H2,1-3H3,(H2,27,32)(H,28,33)(H,30,34)/t22-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-5-methyl-1-oxohexan-2-yl]carbamoyl]phenyl]methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155552777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).