ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

C38H48N2O5 — CID 140858399

About ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140858399) has the molecular formula C38H48N2O5 and a molecular weight of 612.81 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
• PubChem CID: 140858399
• Molecular Formula: C38H48N2O5
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.36
• IUPAC Name: ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2)N1C(=O)C1Cc2ccccc2O1
• InChI: InChI=1S/C38H48N2O5/c1-9-44-36(42)34-31(38(5,6)7)32(39-23-26-21-27(37(2,3)4)19-20-28(26)43-8)33(24-15-11-10-12-16-24)40(34)35(41)30-22-25-17-13-14-18-29(25)45-30/h10-21,30-34,39H,9,22-23H2,1-8H3/t30?,31-,32-,33-,34-/m0/s1
• InChIKey: NMUAMHTVVKOVID-ILZVRDPESA-N
• XLogP: 6.63
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	6.63
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-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate (CID 140858399) is ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C(C)(C)C)ccc2OC)[C@H](c2ccccc2)N1C(=O)C1Cc2ccccc2O1.

What is the InChIKey of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?

The InChIKey is NMUAMHTVVKOVID-ILZVRDPESA-N. The full InChI is InChI=1S/C38H48N2O5/c1-9-44-36(42)34-31(38(5,6)7)32(39-23-26-21-27(37(2,3)4)19-20-28(26)43-8)33(24-15-11-10-12-16-24)40(34)35(41)30-22-25-17-13-14-18-29(25)45-30/h10-21,30-34,39H,9,22-23H2,1-8H3/t30?,31-,32-,33-,34-/m0/s1.

What are the key properties of ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate?

ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 612.81 g/mol, XLogP of 6.63, 8 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-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140858399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).