N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide

C41H59N4O6P — CID 174267875

About N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide

N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide (PubChem CID 174267875) has the molecular formula C41H59N4O6P and a molecular weight of 734.92 g/mol. Its IUPAC name is N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide.

Molecular Properties

• Compound Name: N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
• PubChem CID: 174267875
• Molecular Formula: C41H59N4O6P
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.42
• IUPAC Name: N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide
• SMILES: CNCCCCCC(=O)NC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C41H59N4O6P/c1-31(2)45(32(3)4)52(50-29-15-27-42)51-33(5)39(44-40(46)18-13-10-14-28-43-6)30-49-41(34-16-11-9-12-17-34,35-19-23-37(47-7)24-20-35)36-21-25-38(48-8)26-22-36/h9,11-12,16-17,19-26,31-33,39,43H,10,13-15,18,28-30H2,1-8H3,(H,44,46)
• InChIKey: PEPAFLZACRUNBS-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 114.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide?

The IUPAC name of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide (CID 174267875) is N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide.

What is the SMILES notation for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide?

The canonical SMILES for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide is CNCCCCCC(=O)NC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide?

The InChIKey is PEPAFLZACRUNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N4O6P/c1-31(2)45(32(3)4)52(50-29-15-27-42)51-33(5)39(44-40(46)18-13-10-14-28-43-6)30-49-41(34-16-11-9-12-17-34,35-19-23-37(47-7)24-20-35)36-21-25-38(48-8)26-22-36/h9,11-12,16-17,19-26,31-33,39,43H,10,13-15,18,28-30H2,1-8H3,(H,44,46).

What are the key properties of N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide?

N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide has a molecular weight of 734.92 g/mol, XLogP of 7.96, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-6-(methylamino)hexanamide is sourced from PubChem (CID 174267875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).