N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide

C28H33N5O3 — CID 155549375

IUPACN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C28H33N5O3/c1-18-12-14-21(27(35)30-22(26(29)34)15-13-19-8-4-2-5-9-19)16-23(18)31-28(36)25-17-24(32-33-25)20-10-6-3-7-11-20/h3,6-7,10-12,14,16-17,19,22H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,33)/t22-/m0/s1
InChIKeyZOBASLIIGIMPDL-QFIPXVFZSA-N
MW487.60 g/mol
LogP4.58
Rot. Bonds9

About N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 155549375) 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]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID155549375
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]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C28H33N5O3/c1-18-12-14-21(27(35)30-22(26(29)34)15-13-19-8-4-2-5-9-19)16-23(18)31-28(36)25-17-24(32-33-25)20-10-6-3-7-11-20/h3,6-7,10-12,14,16-17,19,22H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,33)/t22-/m0/s1
InChIKeyZOBASLIIGIMPDL-QFIPXVFZSA-N
XLogP4.58
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 155549375) is N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is ZOBASLIIGIMPDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18-12-14-21(27(35)30-22(26(29)34)15-13-19-8-4-2-5-9-19)16-23(18)31-28(36)25-17-24(32-33-25)20-10-6-3-7-11-20/h3,6-7,10-12,14,16-17,19,22H,2,4-5,8-9,13,15H2,1H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,33)/t22-/m0/s1.
What are the key properties of N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 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]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155549375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).