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

C30H43N3O6 — CID 68662170

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

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid (PubChem CID 68662170) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid.

Molecular Properties

• Compound Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid
• PubChem CID: 68662170
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](CN(CCc3ccccc3)C(=O)O)C2)ccc1OC
• InChI: InChI=1S/C30H43N3O6/c1-22(2)33(29(34)25-11-12-27(38-4)28(18-25)39-16-8-15-37-3)26-17-24(19-31-20-26)21-32(30(35)36)14-13-23-9-6-5-7-10-23/h5-7,9-12,18,22,24,26,31H,8,13-17,19-21H2,1-4H3,(H,35,36)/t24-,26+/m0/s1
• InChIKey: REJIMQSWMHCTON-AZGAKELHSA-N
• XLogP: 4.16
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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 [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid?

The IUPAC name of [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid (CID 68662170) is [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid.

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

The canonical SMILES for [(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid is COCCCOc1cc(C(=O)N(C(C)C)[C@H]2CNC[C@@H](CN(CCc3ccccc3)C(=O)O)C2)ccc1OC.

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

The InChIKey is REJIMQSWMHCTON-AZGAKELHSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-22(2)33(29(34)25-11-12-27(38-4)28(18-25)39-16-8-15-37-3)26-17-24(19-31-20-26)21-32(30(35)36)14-13-23-9-6-5-7-10-23/h5-7,9-12,18,22,24,26,31H,8,13-17,19-21H2,1-4H3,(H,35,36)/t24-,26+/m0/s1.

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

[(3S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidin-3-yl]methyl-(2-phenylethyl)carbamic acid has a molecular weight of 541.69 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-phenylethyl)carbamic acid is sourced from PubChem (CID 68662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).