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

C29H46N4O7 — CID 59386563

About 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

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 (PubChem CID 59386563) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59386563
• Molecular Formula: C29H46N4O7
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.34
• IUPAC Name: 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
• SMILES: C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)C1CC1
• InChI: InChI=1S/C29H46N4O7/c1-7-10-11-14-32(20-12-13-20)18-22(30-27(38)40-28(4,5)6)25(36)33-17-21(34)15-23(33)24(35)31-29(16-19(29)8-2)26(37)39-9-3/h7-8,19-23,34H,1-2,9-18H2,3-6H3,(H,30,38)(H,31,35)/t19-,21-,22+,23+,29-/m1/s1
• InChIKey: DVHOKBIDXDDTRC-CHBXRXSHSA-N
• XLogP: 1.90
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)C1CC1.

What is the InChIKey of 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?

The InChIKey is DVHOKBIDXDDTRC-CHBXRXSHSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-7-10-11-14-32(20-12-13-20)18-22(30-27(38)40-28(4,5)6)25(36)33-17-21(34)15-23(33)24(35)31-29(16-19(29)8-2)26(37)39-9-3/h7-8,19-23,34H,1-2,9-18H2,3-6H3,(H,30,38)(H,31,35)/t19-,21-,22+,23+,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 562.71 g/mol, XLogP of 1.90, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59386563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).