ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane

C39H47N3O6S — CID 159440459

About ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane

ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane (PubChem CID 159440459) has the molecular formula C39H47N3O6S and a molecular weight of 685.89 g/mol. Its IUPAC name is ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane.

Molecular Properties

• Compound Name: ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane
• PubChem CID: 159440459
• Molecular Formula: C39H47N3O6S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.32
• IUPAC Name: ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane
• SMILES: CCOC(=O)C1CCCCN1C(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S
• InChI: InChI=1S/C39H45N3O6.H2S/c1-3-48-37(45)33-18-11-12-24-42(33)38(46)39(27-13-5-4-6-14-27)23-20-30(29-15-7-9-17-32(29)39)36(44)41-25-21-28(22-26-41)40-35(43)31-16-8-10-19-34(31)47-2;/h4-10,13-17,19,28,30,33H,3,11-12,18,20-26H2,1-2H3,(H,40,43);1H2/t30-,33?,39+;/m0./s1
• InChIKey: LSCJTPCHCQDBRH-RCOIPMSHSA-N
• XLogP: 5.34
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane (CID 159440459) is ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane.

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

The canonical SMILES for ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane is CCOC(=O)C1CCCCN1C(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.

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

The InChIKey is LSCJTPCHCQDBRH-RCOIPMSHSA-N. The full InChI is InChI=1S/C39H45N3O6.H2S/c1-3-48-37(45)33-18-11-12-24-42(33)38(46)39(27-13-5-4-6-14-27)23-20-30(29-15-7-9-17-32(29)39)36(44)41-25-21-28(22-26-41)40-35(43)31-16-8-10-19-34(31)47-2;/h4-10,13-17,19,28,30,33H,3,11-12,18,20-26H2,1-2H3,(H,40,43);1H2/t30-,33?,39+;/m0./s1.

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

ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane has a molecular weight of 685.89 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane is sourced from PubChem (CID 159440459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).