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

C32H49N3O9 — CID 59818403

About 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

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 (PubChem CID 59818403) has the molecular formula C32H49N3O9 and a molecular weight of 619.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59818403
• Molecular Formula: C32H49N3O9
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.35
• IUPAC Name: 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
• SMILES: C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](O)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/C32H49N3O9/c1-7-9-10-11-12-17-24(33-29(40)43-23-15-13-14-16-23)26(37)34-20-22(36)18-25(34)27(38)35(30(41)44-31(3,4)5)32(28(39)42-6)19-21(32)8-2/h7-8,21-25,36H,1-2,9-20H2,3-6H3,(H,33,40)/t21-,22-,24+,25+,32-/m1/s1
• InChIKey: APJOUGRNJKRVJJ-XGPWSSKLSA-N
• XLogP: 4.00
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](O)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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is APJOUGRNJKRVJJ-XGPWSSKLSA-N. The full InChI is InChI=1S/C32H49N3O9/c1-7-9-10-11-12-17-24(33-29(40)43-23-15-13-14-16-23)26(37)34-20-22(36)18-25(34)27(38)35(30(41)44-31(3,4)5)32(28(39)42-6)19-21(32)8-2/h7-8,21-25,36H,1-2,9-20H2,3-6H3,(H,33,40)/t21-,22-,24+,25+,32-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 619.76 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59818403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).