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

C29H44N4O6 — CID 118568515

IUPACmethyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)N(C)CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C29H44N4O6/c1-9-20(10-2)17-33-23(28-24(37-6)12-11-13-25(28)38-7)16-22(31-33)29(36)30-21(14-19(3)4)15-26(34)32(5)18-27(35)39-8/h11-13,16,19-21H,9-10,14-15,17-18H2,1-8H3,(H,30,36)/t21-/m0/s1
InChIKeyQDRFITQPBCAEOB-NRFANRHFSA-N
MW544.69 g/mol
LogP4.17
Rot. Bonds15

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

methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate (PubChem CID 118568515) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
PubChem CID118568515
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Namemethyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)N(C)CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC
InChIInChI=1S/C29H44N4O6/c1-9-20(10-2)17-33-23(28-24(37-6)12-11-13-25(28)38-7)16-22(31-33)29(36)30-21(14-19(3)4)15-26(34)32(5)18-27(35)39-8/h11-13,16,19-21H,9-10,14-15,17-18H2,1-8H3,(H,30,36)/t21-/m0/s1
InChIKeyQDRFITQPBCAEOB-NRFANRHFSA-N
XLogP4.17
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 146176167
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)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-(methylamino)-1-oxohexan-3-yl]pyrazole-3-carboxamide
CID 118568485
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)-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
methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate
CID 146176338
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
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563
(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568825

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate (CID 118568515) is methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate is CCC(CC)Cn1nc(C(=O)N[C@H](CC(=O)N(C)CC(=O)OC)CC(C)C)cc1-c1c(OC)cccc1OC.
What is the InChIKey of methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
The InChIKey is QDRFITQPBCAEOB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-9-20(10-2)17-33-23(28-24(37-6)12-11-13-25(28)38-7)16-22(31-33)29(36)30-21(14-19(3)4)15-26(34)32(5)18-27(35)39-8/h11-13,16,19-21H,9-10,14-15,17-18H2,1-8H3,(H,30,36)/t21-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate?
methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate has a molecular weight of 544.69 g/mol, XLogP of 4.17, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]-methylamino]acetate is sourced from PubChem (CID 118568515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).