trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate

C26H41NO6 — CID 160645475

IUPACtrans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate
SMILESC=C[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/C26H41NO6/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/h10,16-19H,1,11-15H2,2-9H3/t16-,17+,18+,19-,26+/m0/s1
InChIKeyVNAUSHVLRJKJHQ-BGROGQCCSA-N
MW463.62 g/mol
LogP3.94
Rot. Bonds8

About trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate (PubChem CID 160645475) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate
PubChem CID160645475
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Nametrans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate
SMILESC=C[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/C26H41NO6/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/h10,16-19H,1,11-15H2,2-9H3/t16-,17+,18+,19-,26+/m0/s1
InChIKeyVNAUSHVLRJKJHQ-BGROGQCCSA-N
XLogP3.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[(2S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-4,4-difluoropyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58262883
(1S,4R,6R,7Z,14R,18R)-18-hydroxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176579
methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 58212525
ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58213373
3-methylbutan-2-yl (3S)-3-cyclohexyl-4-[(2S)-6,6-dimethyl-2-[3-(2-oxopropanoyl)hept-6-enoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58262657
tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate
CID 58263059
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58275615
ethyl (1S,4R,6R,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58275616
methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
CID 58311043
methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
CID 58311090
tert-butyl 2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311094
tert-butyl 2-[(3R,13R,16S,17R,19S)-18,18-dimethyl-2,6,15-trioxo-13-(2-oxohex-5-enoyl)-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311112

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate (CID 160645475) is trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate is C=C[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,2S)-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-ethenylcyclopropane-1-carboxylate?
The InChIKey is VNAUSHVLRJKJHQ-BGROGQCCSA-N. The full InChI is InChI=1S/C26H41NO6/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/h10,16-19H,1,11-15H2,2-9H3/t16-,17+,18+,19-,26+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-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-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 160645475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).