3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide

C39H54N4O5 — CID 155540206

About 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide (PubChem CID 155540206) has the molecular formula C39H54N4O5 and a molecular weight of 658.88 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• PubChem CID: 155540206
• Molecular Formula: C39H54N4O5
• Molecular Weight: 658.88 g/mol
• Exact Mass: 658.41
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide
• SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCOC(C)(C)C)cc(N3CCCCC3)c2)c1
• InChI: InChI=1S/C39H54N4O5/c1-38(2,3)48-21-18-40-36(45)29-23-30(25-32(24-29)43-19-11-8-12-20-43)37(46)42-34(22-28-14-9-7-10-15-28)35(44)27-41-39(4,5)31-16-13-17-33(26-31)47-6/h7,9-10,13-17,23-26,34-35,41,44H,8,11-12,18-22,27H2,1-6H3,(H,40,45)(H,42,46)/t34-,35+/m0/s1
• InChIKey: YDZUHIZMRBWWKY-OIDHKYIRSA-N
• XLogP: 5.46
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
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 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide (CID 155540206) is 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide is COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCOC(C)(C)C)cc(N3CCCCC3)c2)c1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

The InChIKey is YDZUHIZMRBWWKY-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H54N4O5/c1-38(2,3)48-21-18-40-36(45)29-23-30(25-32(24-29)43-19-11-8-12-20-43)37(46)42-34(22-28-14-9-7-10-15-28)35(44)27-41-39(4,5)31-16-13-17-33(26-31)47-6/h7,9-10,13-17,23-26,34-35,41,44H,8,11-12,18-22,27H2,1-6H3,(H,40,45)(H,42,46)/t34-,35+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide has a molecular weight of 658.88 g/mol, XLogP of 5.46, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-piperidin-1-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155540206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).