methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

C26H39N3O5 — CID 118568719

IUPACmethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1
InChIKeyOOVHQDNBPCDBSX-IBGZPJMESA-N
MW473.61 g/mol
LogP4.71
Rot. Bonds13

About methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate

methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (PubChem CID 118568719) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
PubChem CID118568719
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Namemethyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1
InChIKeyOOVHQDNBPCDBSX-IBGZPJMESA-N
XLogP4.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
CID 118568515
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
CID 118568485
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
5-(2,6-dimethoxyphenyl)-N-[(3S)-1-(ethylamino)-5-methyl-1-oxohexan-3-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide
CID 122413044
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-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 118568722
5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide
CID 118568882
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)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide
CID 163982842
(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568825
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate (CID 118568719) is methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is CCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC.
What is the InChIKey of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
The InChIKey is OOVHQDNBPCDBSX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39N3O5/c1-8-18(9-2)16-29-21(25-22(32-5)11-10-12-23(25)33-6)15-20(28-29)26(31)27-19(13-17(3)4)14-24(30)34-7/h10-12,15,17-19H,8-9,13-14,16H2,1-7H3,(H,27,31)/t19-/m0/s1.
What are the key properties of methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate?
methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate has a molecular weight of 473.61 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate is sourced from PubChem (CID 118568719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).