trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

C26H43NO6 — CID 157229161

IUPACtrans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H43NO6/c1-10-17-13-26(17,23(31)32-9)14-20(28)19-11-16(2)15-27(19)22(30)18(24(3,4)5)12-21(29)33-25(6,7)8/h16-19H,10-15H2,1-9H3/t16-,17+,18+,19-,26+/m0/s1
InChIKeyJBYABJZLGGOSER-BGROGQCCSA-N
MW465.63 g/mol
LogP4.17
Rot. Bonds8

About trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (PubChem CID 157229161) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
PubChem CID157229161
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Nametrans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate
SMILESCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C26H43NO6/c1-10-17-13-26(17,23(31)32-9)14-20(28)19-11-16(2)15-27(19)22(30)18(24(3,4)5)12-21(29)33-25(6,7)8/h16-19H,10-15H2,1-9H3/t16-,17+,18+,19-,26+/m0/s1
InChIKeyJBYABJZLGGOSER-BGROGQCCSA-N
XLogP4.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,6S,14R,18S)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 158153316
(1S,4R,6S,14R,18R)-8,8-difluoro-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
CID 158649230
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 58275630
tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58311001
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311059
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-formyl-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311070
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
methyl (3S,13R,16S,17R,19S)-18,18-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311114
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311124
tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate
CID 58311128
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311162
tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxopentanoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311227

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate (CID 157229161) is trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is JBYABJZLGGOSER-BGROGQCCSA-N. The full InChI is InChI=1S/C26H43NO6/c1-10-17-13-26(17,23(31)32-9)14-20(28)19-11-16(2)15-27(19)22(30)18(24(3,4)5)12-21(29)33-25(6,7)8/h16-19H,10-15H2,1-9H3/t16-,17+,18+,19-,26+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate?
trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 465.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-[2-[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 157229161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).