[(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate

C42H56N3O7P — CID 11115322

About [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate

[(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate (PubChem CID 11115322) has the molecular formula C42H56N3O7P and a molecular weight of 745.90 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate
• PubChem CID: 11115322
• Molecular Formula: C42H56N3O7P
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.39
• IUPAC Name: [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate
• SMILES: C=C/C=C/CCOC(=O)NCC[C@H](CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C42H56N3O7P/c1-8-9-10-14-30-49-41(46)44-29-26-40(52-53(51-31-15-28-43)45(33(2)3)34(4)5)27-32-50-42(35-16-12-11-13-17-35,36-18-22-38(47-6)23-19-36)37-20-24-39(48-7)25-21-37/h8-13,16-25,33-34,40H,1,14-15,26-27,29-32H2,2-7H3,(H,44,46)/b10-9+/t40-,53?/m1/s1
• InChIKey: KAMUVTTXMGZQLS-OGRXWLEWSA-N
• XLogP: 9.31
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate?

The IUPAC name of [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate (CID 11115322) is [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate.

What is the SMILES notation for [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate?

The canonical SMILES for [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate is C=C/C=C/CCOC(=O)NCC[C@H](CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate?

The InChIKey is KAMUVTTXMGZQLS-OGRXWLEWSA-N. The full InChI is InChI=1S/C42H56N3O7P/c1-8-9-10-14-30-49-41(46)44-29-26-40(52-53(51-31-15-28-43)45(33(2)3)34(4)5)27-32-50-42(35-16-12-11-13-17-35,36-18-22-38(47-6)23-19-36)37-20-24-39(48-7)25-21-37/h8-13,16-25,33-34,40H,1,14-15,26-27,29-32H2,2-7H3,(H,44,46)/b10-9+/t40-,53?/m1/s1.

What are the key properties of [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate?

[(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate has a molecular weight of 745.90 g/mol, XLogP of 9.31, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-hexa-3,5-dienyl] N-[(3R)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]carbamate is sourced from PubChem (CID 11115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).