benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride

C35H48ClN3O4S — CID 70259501

About benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride

benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride (PubChem CID 70259501) has the molecular formula C35H48ClN3O4S and a molecular weight of 642.31 g/mol. Its IUPAC name is benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
• PubChem CID: 70259501
• Molecular Formula: C35H48ClN3O4S
• Molecular Weight: 642.31 g/mol
• Exact Mass: 641.31
• IUPAC Name: benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
• SMILES: CCCCCN[C@H]1C[C@@H](C(=O)OCc2ccccc2)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C35H47N3O4S.ClH/c1-3-4-14-23-36-34-26-31(35(39)42-28-29-15-8-5-9-16-29)21-24-38(34)25-22-32(30-17-10-6-11-18-30)27-37(2)43(40,41)33-19-12-7-13-20-33;/h5-13,15-20,31-32,34,36H,3-4,14,21-28H2,1-2H3;1H/t31-,32?,34+;/m0./s1
• InChIKey: AEQUKEKGEUCHJE-DWAUPZKYSA-N
• XLogP: 6.46
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.31
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride?

The IUPAC name of benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride (CID 70259501) is benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride.

What is the SMILES notation for benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride?

The canonical SMILES for benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride is CCCCCN[C@H]1C[C@@H](C(=O)OCc2ccccc2)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.Cl.

What is the InChIKey of benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride?

The InChIKey is AEQUKEKGEUCHJE-DWAUPZKYSA-N. The full InChI is InChI=1S/C35H47N3O4S.ClH/c1-3-4-14-23-36-34-26-31(35(39)42-28-29-15-8-5-9-16-29)21-24-38(34)25-22-32(30-17-10-6-11-18-30)27-37(2)43(40,41)33-19-12-7-13-20-33;/h5-13,15-20,31-32,34,36H,3-4,14,21-28H2,1-2H3;1H/t31-,32?,34+;/m0./s1.

What are the key properties of benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride?

benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride has a molecular weight of 642.31 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 70259501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).