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

C37H53N3O7 — CID 70954221

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

tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70954221) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 70954221
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)c3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C37H53N3O7/c1-26(2)40(35(42)28-14-19-32(45-7)33(24-28)46-23-11-22-44-6)31-18-17-30(39(25-31)36(43)47-37(3,4)5)20-21-38(29-15-16-29)34(41)27-12-9-8-10-13-27/h8-10,12-14,19,24,26,29-31H,11,15-18,20-23,25H2,1-7H3
• InChIKey: QODHZDDDVCKVTK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	6.42
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 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70954221) is tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)C2CCC(CCN(C(=O)c3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.

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

The InChIKey is QODHZDDDVCKVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O7/c1-26(2)40(35(42)28-14-19-32(45-7)33(24-28)46-23-11-22-44-6)31-18-17-30(39(25-31)36(43)47-37(3,4)5)20-21-38(29-15-16-29)34(41)27-12-9-8-10-13-27/h8-10,12-14,19,24,26,29-31H,11,15-18,20-23,25H2,1-7H3.

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

tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).