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

C28H40N6O3 — CID 134141966

IUPAC5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)C1CCC(CNC(=O)c2cnn(-c3ccccc3)c2N)CC1
InChIInChI=1S/C28H40N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-10,18-21,24H,1,3-4,7-8,11-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t20?,21?,24-/m0/s1
InChIKeyFSFXPMPIWOGEMU-VUNKPPBISA-N
MW508.67 g/mol
LogP3.32
Rot. Bonds10

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

5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 134141966) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID134141966
Molecular FormulaC28H40N6O3
Molecular Weight508.67 g/mol
Exact Mass508.32
IUPAC Name5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)[C@H](CCC1CCCCC1)NC(=O)C1CCC(CNC(=O)c2cnn(-c3ccccc3)c2N)CC1
InChIInChI=1S/C28H40N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-10,18-21,24H,1,3-4,7-8,11-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t20?,21?,24-/m0/s1
InChIKeyFSFXPMPIWOGEMU-VUNKPPBISA-N
XLogP3.32
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 139030333
5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162644000
5-amino-N-(cyclopropylmethyl)-1-(2-fluorophenyl)pyrazole-4-carboxamide
CID 166285161
5-amino-1-phenyl-N-propan-2-ylpyrazole-4-carboxamide
CID 14118804
5-cyclopropyl-1-phenyl-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119463223
2-amino-N-(cyclohexylmethyl)benzamide
CID 43215482
trans-(1S,2R)-2-[[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732361
5-amino-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 95807304
5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770
N-(3-aminobutyl)-5-cyclopropyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119498276
N-(cyclohexylmethyl)-2-iodobenzamide
CID 2677280
1-(5-amino-1-phenylpyrazol-4-yl)propan-1-one
CID 15112560

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 134141966) is 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide is NC(=O)[C@H](CCC1CCCCC1)NC(=O)C1CCC(CNC(=O)c2cnn(-c3ccccc3)c2N)CC1.
What is the InChIKey of 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is FSFXPMPIWOGEMU-VUNKPPBISA-N. The full InChI is InChI=1S/C28H40N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-10,18-21,24H,1,3-4,7-8,11-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t20?,21?,24-/m0/s1.
What are the key properties of 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).