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

C38H55N3O7 — CID 70910440

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

tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70910440) has the molecular formula C38H55N3O7 and a molecular weight of 665.87 g/mol. Its IUPAC name is tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 70910440
• Molecular Formula: C38H55N3O7
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.40
• IUPAC Name: tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)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)Cc3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C38H55N3O7/c1-27(2)41(36(43)29-14-19-33(46-7)34(25-29)47-23-11-22-45-6)32-18-17-31(40(26-32)37(44)48-38(3,4)5)20-21-39(30-15-16-30)35(42)24-28-12-9-8-10-13-28/h8-10,12-14,19,25,27,30-32H,11,15-18,20-24,26H2,1-7H3
• InChIKey: QFGAYHVDGKMTRC-UHFFFAOYSA-N
• XLogP: 6.35
• 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	665.87
LogP ≤ 5	6.35
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-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70910440) is tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)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-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)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)Cc3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.

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

The InChIKey is QFGAYHVDGKMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N3O7/c1-27(2)41(36(43)29-14-19-33(46-7)34(25-29)47-23-11-22-45-6)32-18-17-31(40(26-32)37(44)48-38(3,4)5)20-21-39(30-15-16-30)35(42)24-28-12-9-8-10-13-28/h8-10,12-14,19,25,27,30-32H,11,15-18,20-24,26H2,1-7H3.

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

tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 665.87 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70910440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).