tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate

C38H57N3O7 — CID 70954200

About tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate

tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate (PubChem CID 70954200) has the molecular formula C38H57N3O7 and a molecular weight of 667.89 g/mol. Its IUPAC name is tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate
• PubChem CID: 70954200
• Molecular Formula: C38H57N3O7
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.42
• IUPAC Name: tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)Cc3ccccc3)C(C)C)N(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C38H57N3O7/c1-27(2)39(35(42)24-29-14-11-10-12-15-29)21-20-31-17-18-32(26-40(31)37(44)48-38(5,6)7)41(28(3)4)36(43)30-16-19-33(46-9)34(25-30)47-23-13-22-45-8/h10-12,14-16,19,25,27-28,31-32H,13,17-18,20-24,26H2,1-9H3
• InChIKey: RGJSHCMUPJINKN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
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 tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate (CID 70954200) is tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)Cc3ccccc3)C(C)C)N(C(=O)OC(C)(C)C)C2)ccc1OC.

What is the InChIKey of tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate?

The InChIKey is RGJSHCMUPJINKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O7/c1-27(2)39(35(42)24-29-14-11-10-12-15-29)21-20-31-17-18-32(26-40(31)37(44)48-38(5,6)7)41(28(3)4)36(43)30-16-19-33(46-9)34(25-30)47-23-13-22-45-8/h10-12,14-16,19,25,27-28,31-32H,13,17-18,20-24,26H2,1-9H3.

What are the key properties of tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate?

tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 667.89 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).