N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide

C28H33N5O3 — CID 155536797

IUPACN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C28H33N5O3/c1-19-12-14-21(27(35)31-24(26(29)34)15-13-20-8-4-2-5-9-20)16-25(19)32-28(36)22-17-30-33(18-22)23-10-6-3-7-11-23/h3,6-7,10-12,14,16-18,20,24H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyAGUJKUAFJPEJNC-DEOSSOPVSA-N
MW487.60 g/mol
LogP4.38
Rot. Bonds9

About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 155536797) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID155536797
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C28H33N5O3/c1-19-12-14-21(27(35)31-24(26(29)34)15-13-20-8-4-2-5-9-20)16-25(19)32-28(36)22-17-30-33(18-22)23-10-6-3-7-11-23/h3,6-7,10-12,14,16-18,20,24H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeyAGUJKUAFJPEJNC-DEOSSOPVSA-N
XLogP4.38
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide (CID 155536797) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is AGUJKUAFJPEJNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-12-14-21(27(35)31-24(26(29)34)15-13-20-8-4-2-5-9-20)16-25(19)32-28(36)22-17-30-33(18-22)23-10-6-3-7-11-23/h3,6-7,10-12,14,16-18,20,24H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,31,35)(H,32,36)/t24-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155536797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).