trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C33H56N4O7Si — CID 87092484

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 87092484) has the molecular formula C33H56N4O7Si and a molecular weight of 648.92 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 87092484
• Molecular Formula: C33H56N4O7Si
• Molecular Weight: 648.92 g/mol
• Exact Mass: 648.39
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](N(C=O)CC[Si](C)(C)C)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
• InChI: InChI=1S/C33H56N4O7Si/c1-10-13-14-15-16-17-26(34-31(42)44-32(4,5)6)29(40)37-22-25(36(23-38)18-19-45(7,8)9)20-27(37)28(39)35-33(21-24(33)11-2)30(41)43-12-3/h10-11,23-27H,1-2,12-22H2,3-9H3,(H,34,42)(H,35,39)/t24-,25-,26+,27+,33-/m1/s1
• InChIKey: ZJLJZPHZLKGKAC-QVBAXVRJSA-N
• XLogP: 4.41
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.92
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 87092484) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](N(C=O)CC[Si](C)(C)C)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.

What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is ZJLJZPHZLKGKAC-QVBAXVRJSA-N. The full InChI is InChI=1S/C33H56N4O7Si/c1-10-13-14-15-16-17-26(34-31(42)44-32(4,5)6)29(40)37-22-25(36(23-38)18-19-45(7,8)9)20-27(37)28(39)35-33(21-24(33)11-2)30(41)43-12-3/h10-11,23-27H,1-2,12-22H2,3-9H3,(H,34,42)(H,35,39)/t24-,25-,26+,27+,33-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 648.92 g/mol, XLogP of 4.41, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[formyl(2-trimethylsilylethyl)amino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 87092484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).