trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C33H51N3O8 — CID 59818406

About trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59818406) has the molecular formula C33H51N3O8 and a molecular weight of 617.78 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 59818406
• Molecular Formula: C33H51N3O8
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.37
• IUPAC Name: trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CC(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/C33H51N3O8/c1-8-10-11-12-13-18-25(34-30(40)43-24-16-14-15-17-24)27(37)35-21-22(3)19-26(35)28(38)36(31(41)44-32(4,5)6)33(29(39)42-7)20-23(33)9-2/h8-9,22-26H,1-2,10-21H2,3-7H3,(H,34,40)/t22?,23-,25+,26+,33-/m1/s1
• InChIKey: XUSBLRIDJCWAKZ-IKSTZAMXSA-N
• XLogP: 5.28
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59818406) is trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1CC(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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is XUSBLRIDJCWAKZ-IKSTZAMXSA-N. The full InChI is InChI=1S/C33H51N3O8/c1-8-10-11-12-13-18-25(34-30(40)43-24-16-14-15-17-24)27(37)35-21-22(3)19-26(35)28(38)36(31(41)44-32(4,5)6)33(29(39)42-7)20-23(33)9-2/h8-9,22-26H,1-2,10-21H2,3-7H3,(H,34,40)/t22?,23-,25+,26+,33-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 617.78 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59818406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).