1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide

C48H59N3O6 — CID 142106687

About 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 142106687) has the molecular formula C48H59N3O6 and a molecular weight of 774.02 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 142106687
• Molecular Formula: C48H59N3O6
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.44
• IUPAC Name: 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCCCOCc1ccccc1)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2ccc(OCc3ccccc3)cc2)[C@@H](O)CNCc2cccc(OC)c2)C1
• InChI: InChI=1S/C48H59N3O6/c1-4-24-51(25-11-12-26-56-34-38-14-7-5-8-15-38)46(53)41-27-36(2)30-48(31-41,47(49)54)44(45(52)33-50-32-40-18-13-19-43(28-40)55-3)29-37-20-22-42(23-21-37)57-35-39-16-9-6-10-17-39/h5-10,13-23,27-28,30,44-45,50,52H,4,11-12,24-26,29,31-35H2,1-3H3,(H2,49,54)/t44-,45+,48?/m1/s1
• InChIKey: YPJFRHMZLPDSAM-KNAKSJOMSA-N
• XLogP: 7.57
• TPSA: 123.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
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 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 142106687) is 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCCCOCc1ccccc1)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2ccc(OCc3ccccc3)cc2)[C@@H](O)CNCc2cccc(OC)c2)C1.

What is the InChIKey of 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is YPJFRHMZLPDSAM-KNAKSJOMSA-N. The full InChI is InChI=1S/C48H59N3O6/c1-4-24-51(25-11-12-26-56-34-38-14-7-5-8-15-38)46(53)41-27-36(2)30-48(31-41,47(49)54)44(45(52)33-50-32-40-18-13-19-43(28-40)55-3)29-37-20-22-42(23-21-37)57-35-39-16-9-6-10-17-39/h5-10,13-23,27-28,30,44-45,50,52H,4,11-12,24-26,29,31-35H2,1-3H3,(H2,49,54)/t44-,45+,48?/m1/s1.

What are the key properties of 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 774.02 g/mol, XLogP of 7.57, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-(4-phenylmethoxyphenyl)butan-2-yl]-5-methyl-3-N-(4-phenylmethoxybutyl)-3-N-propylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 142106687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).