ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate

C27H42N4O6 — CID 144973879

IUPACethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C25H36N4O6.C2H6/c1-15(2)11-17(24(31)26-13-22(30)35-7)27-25(32)18-12-19(29(28-18)14-16(3)4)23-20(33-5)9-8-10-21(23)34-6;1-2/h8-10,12,15-17H,11,13-14H2,1-7H3,(H,26,31)(H,27,32);1-2H3/t17-;/m0./s1
InChIKeyWFCGSNLOMHOMER-LMOVPXPDSA-N
MW518.66 g/mol
LogP3.68
Rot. Bonds12

About ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate

ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate (PubChem CID 144973879) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate
PubChem CID144973879
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Nameethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIInChI=1S/C25H36N4O6.C2H6/c1-15(2)11-17(24(31)26-13-22(30)35-7)27-25(32)18-12-19(29(28-18)14-16(3)4)23-20(33-5)9-8-10-21(23)34-6;1-2/h8-10,12,15-17H,11,13-14H2,1-7H3,(H,26,31)(H,27,32);1-2H3/t17-;/m0./s1
InChIKeyWFCGSNLOMHOMER-LMOVPXPDSA-N
XLogP3.68
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetate
CID 139375085
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
CID 118568796
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568744
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 2-[[3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
CID 139375083
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118569011
methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 118568719
(3R)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 129226749
N-[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 139393490
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568864
methyl 2-[[(3S)-6-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]hexanoyl]amino]acetate
CID 118568754

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate (CID 144973879) is ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate is CC.COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.
What is the InChIKey of ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate?
The InChIKey is WFCGSNLOMHOMER-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H36N4O6.C2H6/c1-15(2)11-17(24(31)26-13-22(30)35-7)27-25(32)18-12-19(29(28-18)14-16(3)4)23-20(33-5)9-8-10-21(23)34-6;1-2/h8-10,12,15-17H,11,13-14H2,1-7H3,(H,26,31)(H,27,32);1-2H3/t17-;/m0./s1.
What are the key properties of ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate?
ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate has a molecular weight of 518.66 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 144973879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).