trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C37H46N4O7S — CID 59845991

About trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59845991) has the molecular formula C37H46N4O7S and a molecular weight of 690.86 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 59845991
• Molecular Formula: C37H46N4O7S
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.31
• IUPAC Name: trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2-c2cccs2)CN1C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C37H46N4O7S/c1-9-25-21-37(25,32(43)46-10-2)38-31(42)28-20-26(22-40(28)34(45)41(35(3,4)5)39-33(44)48-36(6,7)8)47-29-19-24-15-12-11-14-23(24)18-27(29)30-16-13-17-49-30/h9,11-19,25-26,28H,1,10,20-22H2,2-8H3,(H,38,42)(H,39,44)/t25-,26-,28+,37-/m1/s1
• InChIKey: MDDABSJEDKKDOJ-RUXZEILNSA-N
• XLogP: 6.67
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59845991) is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc3ccccc3cc2-c2cccs2)CN1C(=O)N(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.

What is the InChIKey of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is MDDABSJEDKKDOJ-RUXZEILNSA-N. The full InChI is InChI=1S/C37H46N4O7S/c1-9-25-21-37(25,32(43)46-10-2)38-31(42)28-20-26(22-40(28)34(45)41(35(3,4)5)39-33(44)48-36(6,7)8)47-29-19-24-15-12-11-14-23(24)18-27(29)30-16-13-17-49-30/h9,11-19,25-26,28H,1,10,20-22H2,2-8H3,(H,38,42)(H,39,44)/t25-,26-,28+,37-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 690.86 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 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-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(3-thiophen-2-ylnaphthalen-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59845991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).