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

C29H35N5O3 — CID 155513203

IUPACN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C29H35N5O3/c1-20(32-29(37)24-18-31-34(19-24)25-10-6-3-7-11-25)22-13-15-23(16-14-22)28(36)33-26(27(30)35)17-12-21-8-4-2-5-9-21/h3,6-7,10-11,13-16,18-21,26H,2,4-5,8-9,12,17H2,1H3,(H2,30,35)(H,32,37)(H,33,36)/t20?,26-/m0/s1
InChIKeyRYEFPWKRHLKVLM-GHZUAHJPSA-N
MW501.63 g/mol
LogP4.31
Rot. Bonds10

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

N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 155513203) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID155513203
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C29H35N5O3/c1-20(32-29(37)24-18-31-34(19-24)25-10-6-3-7-11-25)22-13-15-23(16-14-22)28(36)33-26(27(30)35)17-12-21-8-4-2-5-9-21/h3,6-7,10-11,13-16,18-21,26H,2,4-5,8-9,12,17H2,1H3,(H2,30,35)(H,32,37)(H,33,36)/t20?,26-/m0/s1
InChIKeyRYEFPWKRHLKVLM-GHZUAHJPSA-N
XLogP4.31
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide (CID 155513203) is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide is CC(NC(=O)c1cnn(-c2ccccc2)c1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1.
What is the InChIKey of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is RYEFPWKRHLKVLM-GHZUAHJPSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20(32-29(37)24-18-31-34(19-24)25-10-6-3-7-11-25)22-13-15-23(16-14-22)28(36)33-26(27(30)35)17-12-21-8-4-2-5-9-21/h3,6-7,10-11,13-16,18-21,26H,2,4-5,8-9,12,17H2,1H3,(H2,30,35)(H,32,37)(H,33,36)/t20?,26-/m0/s1.
What are the key properties of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide?
N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).