tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate

C40H47N3O6 — CID 58025407

About tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 58025407) has the molecular formula C40H47N3O6 and a molecular weight of 665.83 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 58025407
• Molecular Formula: C40H47N3O6
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.35
• IUPAC Name: tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)(c3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C40H47N3O6/c1-39(2,3)49-37(46)33-18-12-24-43(33)38(47)40(27-13-6-5-7-14-27)23-20-30(29-15-8-10-17-32(29)40)36(45)42-25-21-28(22-26-42)41-35(44)31-16-9-11-19-34(31)48-4/h5-11,13-17,19,28,30,33H,12,18,20-26H2,1-4H3,(H,41,44)/t30-,33-,40+/m0/s1
• InChIKey: VIVDPTFHXQCQMX-ZFALSRTCSA-N
• XLogP: 5.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate (CID 58025407) is tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate is COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)N3CCC[C@H]3C(=O)OC(C)(C)C)(c3ccccc3)c3ccccc32)CC1.

What is the InChIKey of tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is VIVDPTFHXQCQMX-ZFALSRTCSA-N. The full InChI is InChI=1S/C40H47N3O6/c1-39(2,3)49-37(46)33-18-12-24-43(33)38(47)40(27-13-6-5-7-14-27)23-20-30(29-15-8-10-17-32(29)40)36(45)42-25-21-28(22-26-42)41-35(44)31-16-9-11-19-34(31)48-4/h5-11,13-17,19,28,30,33H,12,18,20-26H2,1-4H3,(H,41,44)/t30-,33-,40+/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 665.83 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58025407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).