N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

C27H42N4O4 — CID 118561175

IUPACN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
SMILESCCCCNC(=O)C[C@H](CC(C)C)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1
InChIInChI=1S/C27H42N4O4/c1-8-9-13-28-25(32)15-20(14-18(2)3)31(17-19(4)5)27(33)22-16-21(29-30-22)26-23(34-6)11-10-12-24(26)35-7/h10-12,16,18-20H,8-9,13-15,17H2,1-7H3,(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyBSQHYOCNCRFGMA-FQEVSTJZSA-N
MW486.66 g/mol
LogP4.91
Rot. Bonds14

About N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide (PubChem CID 118561175) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
PubChem CID118561175
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC NameN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
SMILESCCCCNC(=O)C[C@H](CC(C)C)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1
InChIInChI=1S/C27H42N4O4/c1-8-9-13-28-25(32)15-20(14-18(2)3)31(17-19(4)5)27(33)22-16-21(29-30-22)26-23(34-6)11-10-12-24(26)35-7/h10-12,16,18-20H,8-9,13-15,17H2,1-7H3,(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyBSQHYOCNCRFGMA-FQEVSTJZSA-N
XLogP4.91
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
CID 118561203
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide
CID 118568882
N-butyl-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]acetamide
CID 81386987
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 172948494
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
N-butyl-N'-(2-methoxyphenyl)propanediamide
CID 108941476
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
N-butyl-3-(2-methoxyanilino)propanamide
CID 109012291
(2S)-N-butyl-2-(2-methoxyphenoxy)butanamide
CID 40769022
N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide
CID 161223028
3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
CID 144973898

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide (CID 118561175) is N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide is CCCCNC(=O)C[C@H](CC(C)C)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1.
What is the InChIKey of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BSQHYOCNCRFGMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-8-9-13-28-25(32)15-20(14-18(2)3)31(17-19(4)5)27(33)22-16-21(29-30-22)26-23(34-6)11-10-12-24(26)35-7/h10-12,16,18-20H,8-9,13-15,17H2,1-7H3,(H,28,32)(H,29,30)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118561175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).