tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate

C38H50N2O8 — CID 59224090

About tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 59224090) has the molecular formula C38H50N2O8 and a molecular weight of 662.82 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
• PubChem CID: 59224090
• Molecular Formula: C38H50N2O8
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.36
• IUPAC Name: tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2C[C@H](COc3cccc(Oc4ccccc4)c3)CN(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C38H50N2O8/c1-27(2)40(36(41)29-17-18-34(44-7)35(22-29)45-20-12-19-43-6)30-21-28(24-39(25-30)37(42)48-38(3,4)5)26-46-32-15-11-16-33(23-32)47-31-13-9-8-10-14-31/h8-11,13-18,22-23,27-28,30H,12,19-21,24-26H2,1-7H3/t28-,30+/m0/s1
• InChIKey: RUONEHBCPJXYSE-MFMCTBQISA-N
• XLogP: 7.46
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate (CID 59224090) is tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2C[C@H](COc3cccc(Oc4ccccc4)c3)CN(C(=O)OC(C)(C)C)C2)ccc1OC.

What is the InChIKey of tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate?

The InChIKey is RUONEHBCPJXYSE-MFMCTBQISA-N. The full InChI is InChI=1S/C38H50N2O8/c1-27(2)40(36(41)29-17-18-34(44-7)35(22-29)45-20-12-19-43-6)30-21-28(24-39(25-30)37(42)48-38(3,4)5)26-46-32-15-11-16-33(23-32)47-31-13-9-8-10-14-31/h8-11,13-18,22-23,27-28,30H,12,19-21,24-26H2,1-7H3/t28-,30+/m0/s1.

What are the key properties of tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate?

tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 662.82 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-[(3-phenoxyphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59224090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).