ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

C37H54N2O5 — CID 140858189

About ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (PubChem CID 140858189) has the molecular formula C37H54N2O5 and a molecular weight of 606.85 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
• PubChem CID: 140858189
• Molecular Formula: C37H54N2O5
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.40
• IUPAC Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2C(C)C)N1C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C37H54N2O5/c1-11-43-35(41)33-30(37(7,8)9)31(38-22-24-21-25(36(4,5)6)18-19-28(24)42-10)32(27-16-13-12-15-26(27)23(2)3)39(33)34(40)29-17-14-20-44-29/h12-13,15-16,18-19,21,23,29-33,38H,11,14,17,20,22H2,1-10H3/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: ADBJSAVTYARSNG-ZTTXAYQISA-N
• XLogP: 6.93
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (CID 140858189) is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2C(C)C)N1C(=O)[C@@H]1CCCO1.

What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The InChIKey is ADBJSAVTYARSNG-ZTTXAYQISA-N. The full InChI is InChI=1S/C37H54N2O5/c1-11-43-35(41)33-30(37(7,8)9)31(38-22-24-21-25(36(4,5)6)18-19-28(24)42-10)32(27-16-13-12-15-26(27)23(2)3)39(33)34(40)29-17-14-20-44-29/h12-13,15-16,18-19,21,23,29-33,38H,11,14,17,20,22H2,1-10H3/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 606.85 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[(2S)-oxolane-2-carbonyl]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140858189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).