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

C31H51N3O7 — CID 70263108

About 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

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 (PubChem CID 70263108) has the molecular formula C31H51N3O7 and a molecular weight of 577.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70263108
• Molecular Formula: C31H51N3O7
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.37
• IUPAC Name: 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
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)N[C@]2(C(=O)OCC)C[C@H]2C=C)C[C@@H](O)[C@@H]1CCCC
• InChI: InChI=1S/C31H51N3O7/c1-8-12-14-15-16-17-22(32-29(39)41-30(5,6)7)27(37)34-23(18-13-9-2)25(35)19-24(34)26(36)33-31(20-21(31)10-3)28(38)40-11-4/h8,10,21-25,35H,1,3,9,11-20H2,2,4-7H3,(H,32,39)(H,33,36)/t21-,22+,23+,24+,25-,31-/m1/s1
• InChIKey: LLBUNDSZRKRVFP-VQSSUNIPSA-N
• XLogP: 4.16
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,5S)-5-butyl-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)N[C@]2(C(=O)OCC)C[C@H]2C=C)C[C@@H](O)[C@@H]1CCCC.

What is the InChIKey of 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?

The InChIKey is LLBUNDSZRKRVFP-VQSSUNIPSA-N. The full InChI is InChI=1S/C31H51N3O7/c1-8-12-14-15-16-17-22(32-29(39)41-30(5,6)7)27(37)34-23(18-13-9-2)25(35)19-24(34)26(36)33-31(20-21(31)10-3)28(38)40-11-4/h8,10,21-25,35H,1,3,9,11-20H2,2,4-7H3,(H,32,39)(H,33,36)/t21-,22+,23+,24+,25-,31-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 577.76 g/mol, XLogP of 4.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70263108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).