diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate

C54H76N3O13P — CID 146881560

About diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate

diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate (PubChem CID 146881560) has the molecular formula C54H76N3O13P and a molecular weight of 1006.18 g/mol. Its IUPAC name is diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate
• PubChem CID: 146881560
• Molecular Formula: C54H76N3O13P
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.51
• IUPAC Name: diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate
• SMILES: [C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OCCCCC(=O)CCCOCCOCCNC(=O)C(=C)C)cc1)(C(=O)OCC)C(=O)OCC)N(C(C)C)C(C)C
• InChI: InChI=1S/C54H76N3O13P/c1-11-65-51(60)53(52(61)66-12-2,40-70-71(69-36-31-55-9)57(42(5)6)43(7)8)39-68-54(44-19-14-13-15-20-44,45-23-27-48(62-10)28-24-45)46-25-29-49(30-26-46)67-34-17-16-21-47(58)22-18-33-63-37-38-64-35-32-56-50(59)41(3)4/h13-15,19-20,23-30,42-43H,3,11-12,16-18,21-22,31-40H2,1-2,4-8,10H3,(H,56,59)
• InChIKey: STMOTMQCXVJDRH-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 170.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate?

The IUPAC name of diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate (CID 146881560) is diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate is [C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OCCCCC(=O)CCCOCCOCCNC(=O)C(=C)C)cc1)(C(=O)OCC)C(=O)OCC)N(C(C)C)C(C)C.

What is the InChIKey of diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate?

The InChIKey is STMOTMQCXVJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N3O13P/c1-11-65-51(60)53(52(61)66-12-2,40-70-71(69-36-31-55-9)57(42(5)6)43(7)8)39-68-54(44-19-14-13-15-20-44,45-23-27-48(62-10)28-24-45)46-25-29-49(30-26-46)67-34-17-16-21-47(58)22-18-33-63-37-38-64-35-32-56-50(59)41(3)4/h13-15,19-20,23-30,42-43H,3,11-12,16-18,21-22,31-40H2,1-2,4-8,10H3,(H,56,59).

What are the key properties of diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate?

diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate has a molecular weight of 1006.18 g/mol, XLogP of 9.04, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-2-[[(4-methoxyphenyl)-[4-[8-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]-5-oxooctoxy]phenyl]-phenylmethoxy]methyl]propanedioate is sourced from PubChem (CID 146881560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).