tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate

C40H59N3O6 — CID 140858250

About tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 140858250) has the molecular formula C40H59N3O6 and a molecular weight of 677.93 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 140858250
• Molecular Formula: C40H59N3O6
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.44
• IUPAC Name: tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-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)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H59N3O6/c1-12-48-36(45)34-31(39(5,6)7)32(41-24-28-23-29(38(2,3)4)20-21-30(28)47-11)33(26-17-14-13-15-18-26)43(34)35(44)27-19-16-22-42(25-27)37(46)49-40(8,9)10/h13-15,17-18,20-21,23,27,31-34,41H,12,16,19,22,24-25H2,1-11H3/t27-,31+,32+,33+,34+/m1/s1
• InChIKey: PERUOXUQCNSNTH-IUJFHHLOSA-N
• XLogP: 7.28
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 140858250) is tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-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)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is PERUOXUQCNSNTH-IUJFHHLOSA-N. The full InChI is InChI=1S/C40H59N3O6/c1-12-48-36(45)34-31(39(5,6)7)32(41-24-28-23-29(38(2,3)4)20-21-30(28)47-11)33(26-17-14-13-15-18-26)43(34)35(44)27-19-16-22-42(25-27)37(46)49-40(8,9)10/h13-15,17-18,20-21,23,27,31-34,41H,12,16,19,22,24-25H2,1-11H3/t27-,31+,32+,33+,34+/m1/s1.

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

tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 677.93 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 140858250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).