trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C39H64N2O9Si — CID 123442845

About trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 123442845) has the molecular formula C39H64N2O9Si and a molecular weight of 733.03 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 123442845
• Molecular Formula: C39H64N2O9Si
• Molecular Weight: 733.03 g/mol
• Exact Mass: 732.44
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C
• InChI: InChI=1S/C39H64N2O9Si/c1-12-14-15-16-17-20-27(23-32(42)48-29-21-18-19-22-29)33(43)40-26-30(50-51(10,11)38(6,7)8)24-31(40)34(44)41(36(46)49-37(3,4)5)39(35(45)47-9)25-28(39)13-2/h12-13,27-31H,1-2,14-26H2,3-11H3/t27-,28-,30-,31+,39-/m1/s1
• InChIKey: HGOAVBLMHPCSNM-DTPWLWQZSA-N
• XLogP: 7.49
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.03
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 123442845) is trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCC[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C.

What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is HGOAVBLMHPCSNM-DTPWLWQZSA-N. The full InChI is InChI=1S/C39H64N2O9Si/c1-12-14-15-16-17-20-27(23-32(42)48-29-21-18-19-22-29)33(43)40-26-30(50-51(10,11)38(6,7)8)24-31(40)34(44)41(36(46)49-37(3,4)5)39(35(45)47-9)25-28(39)13-2/h12-13,27-31H,1-2,14-26H2,3-11H3/t27-,28-,30-,31+,39-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 733.03 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-(2-cyclopentyloxy-2-oxoethyl)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 123442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).