trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C28H44N2O7 — CID 59148043

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C28H44N2O7/c1-7-10-11-12-13-14-21(29-26(35)37-27(4,5)6)24(33)30-18-20(31)15-22(30)23(32)17-28(16-19(28)8-2)25(34)36-9-3/h7-8,19-22,31H,1-2,9-18H2,3-6H3,(H,29,35)/t19-,20+,21+,22+,28-/m1/s1
InChIKeyLOEOBZHQAICHFM-AWOXYFBJSA-N
MW520.67 g/mol
LogP3.69
Rot. Bonds14

About trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 59148043) has the molecular formula C28H44N2O7 and a molecular weight of 520.67 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID59148043
Molecular FormulaC28H44N2O7
Molecular Weight520.67 g/mol
Exact Mass520.31
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C28H44N2O7/c1-7-10-11-12-13-14-21(29-26(35)37-27(4,5)6)24(33)30-18-20(31)15-22(30)23(32)17-28(16-19(28)8-2)25(34)36-9-3/h7-8,19-22,31H,1-2,9-18H2,3-6H3,(H,29,35)/t19-,20+,21+,22+,28-/m1/s1
InChIKeyLOEOBZHQAICHFM-AWOXYFBJSA-N
XLogP3.69
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethenyl-1-[2-[4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158882993
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 157173678
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3-[cyclopropyl(pent-4-enyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59386563
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 87092484
trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59818403
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
trans-ethyl (1R,2S)-1-[[(2S,4R,5S)-5-butyl-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70263108
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] isoindole-2-carboxylate
CID 172802437
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
trans-ethyl (1R,2S)-1-[2-[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 160518652

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 59148043) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is LOEOBZHQAICHFM-AWOXYFBJSA-N. The full InChI is InChI=1S/C28H44N2O7/c1-7-10-11-12-13-14-21(29-26(35)37-27(4,5)6)24(33)30-18-20(31)15-22(30)23(32)17-28(16-19(28)8-2)25(34)36-9-3/h7-8,19-22,31H,1-2,9-18H2,3-6H3,(H,29,35)/t19-,20+,21+,22+,28-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59148043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).