2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid

C25H36N4O6 — CID 118568744

IUPAC2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1CC(C)C
InChIInChI=1S/C25H36N4O6/c1-15(2)10-17(11-22(30)26-13-23(31)32)27-25(33)18-12-19(29(28-18)14-16(3)4)24-20(34-5)8-7-9-21(24)35-6/h7-9,12,15-17H,10-11,13-14H2,1-6H3,(H,26,30)(H,27,33)(H,31,32)/t17-/m0/s1
InChIKeyQOWFLLJHTYBMMA-KRWDZBQOSA-N
MW488.59 g/mol
LogP2.96
Rot. Bonds13

About 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid

2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (PubChem CID 118568744) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
PubChem CID118568744
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1CC(C)C
InChIInChI=1S/C25H36N4O6/c1-15(2)10-17(11-22(30)26-13-23(31)32)27-25(33)18-12-19(29(28-18)14-16(3)4)24-20(34-5)8-7-9-21(24)35-6/h7-9,12,15-17H,10-11,13-14H2,1-6H3,(H,26,30)(H,27,33)(H,31,32)/t17-/m0/s1
InChIKeyQOWFLLJHTYBMMA-KRWDZBQOSA-N
XLogP2.96
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid with MolForge

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Related Compounds

5-(2,6-dimethoxyphenyl)-N-[(3S)-5-methyl-1-oxo-1-(propan-2-ylamino)hexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568817
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
N-[(3S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide;N-[(3S)-1-[(2-amino-2-oxoethyl)amino]-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 158660241
2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568687
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563
5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide
CID 122413044
5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyethylamino)-5-methyl-1-oxohexan-3-yl]-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide;5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 158007352
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
CID 118568485
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568681
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide
CID 118568882
methyl 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
CID 139375083
methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 118568719

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (CID 118568744) is 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1CC(C)C.
What is the InChIKey of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The InChIKey is QOWFLLJHTYBMMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-15(2)10-17(11-22(30)26-13-23(31)32)27-25(33)18-12-19(29(28-18)14-16(3)4)24-20(34-5)8-7-9-21(24)35-6/h7-9,12,15-17H,10-11,13-14H2,1-6H3,(H,26,30)(H,27,33)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid has a molecular weight of 488.59 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid is sourced from PubChem (CID 118568744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).