[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate

C33H49N3O6 — CID 24998748

About [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate (PubChem CID 24998748) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate.

Molecular Properties

• Compound Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate
• PubChem CID: 24998748
• Molecular Formula: C33H49N3O6
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.36
• IUPAC Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate
• SMILES: CCCN(CCc1ccccc1)C(=O)OC[C@@H]1CNC[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1
• InChI: InChI=1S/C33H49N3O6/c1-6-16-35(17-15-26-11-8-7-9-12-26)33(38)42-24-27-20-29(23-34-22-27)36(25(2)3)32(37)28-13-14-30(40-5)31(21-28)41-19-10-18-39-4/h7-9,11-14,21,25,27,29,34H,6,10,15-20,22-24H2,1-5H3/t27-,29+/m0/s1
• InChIKey: NGIBOIMMPSBWOW-LMSSTIIKSA-N
• XLogP: 5.03
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate?

The IUPAC name of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate (CID 24998748) is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate.

What is the SMILES notation for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate?

The canonical SMILES for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate is CCCN(CCc1ccccc1)C(=O)OC[C@@H]1CNC[C@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)C1.

What is the InChIKey of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate?

The InChIKey is NGIBOIMMPSBWOW-LMSSTIIKSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-6-16-35(17-15-26-11-8-7-9-12-26)33(38)42-24-27-20-29(23-34-22-27)36(25(2)3)32(37)28-13-14-30(40-5)31(21-28)41-19-10-18-39-4/h7-9,11-14,21,25,27,29,34H,6,10,15-20,22-24H2,1-5H3/t27-,29+/m0/s1.

What are the key properties of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate?

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate has a molecular weight of 583.77 g/mol, XLogP of 5.03, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl N-(2-phenylethyl)-N-propylcarbamate is sourced from PubChem (CID 24998748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).