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

C30H37N5O3 — CID 155514452

IUPACN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NC(C)c2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)cc2)cn1
InChIInChI=1S/C30H37N5O3/c1-20-8-6-7-11-27(20)35-19-25(18-32-35)30(38)33-21(2)23-13-15-24(16-14-23)29(37)34-26(28(31)36)17-12-22-9-4-3-5-10-22/h6-8,11,13-16,18-19,21-22,26H,3-5,9-10,12,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t21?,26-/m0/s1
InChIKeyDEKFGWQHJRCSSP-UQTORGHUSA-N
MW515.66 g/mol
LogP4.62
Rot. Bonds10

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

N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 155514452) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID155514452
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1cc(C(=O)NC(C)c2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)cc2)cn1
InChIInChI=1S/C30H37N5O3/c1-20-8-6-7-11-27(20)35-19-25(18-32-35)30(38)33-21(2)23-13-15-24(16-14-23)29(37)34-26(28(31)36)17-12-22-9-4-3-5-10-22/h6-8,11,13-16,18-19,21-22,26H,3-5,9-10,12,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t21?,26-/m0/s1
InChIKeyDEKFGWQHJRCSSP-UQTORGHUSA-N
XLogP4.62
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

SR-318
CID 139030333
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 139030331
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994863
N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139030332
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994397
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994398
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994399
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 145994864
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146019271
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
CID 146675161

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-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 155514452) is N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1cc(C(=O)NC(C)c2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)cc2)cn1.
What is the InChIKey of N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is DEKFGWQHJRCSSP-UQTORGHUSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20-8-6-7-11-27(20)35-19-25(18-32-35)30(38)33-21(2)23-13-15-24(16-14-23)29(37)34-26(28(31)36)17-12-22-9-4-3-5-10-22/h6-8,11,13-16,18-19,21-22,26H,3-5,9-10,12,17H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t21?,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-(2-methylphenyl)pyrazole-4-carboxamide?
N-[1-[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]ethyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.62, 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-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155514452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).