[5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate

C52H69N4O12P — CID 165052169

About [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate

[5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 165052169) has the molecular formula C52H69N4O12P and a molecular weight of 973.11 g/mol. Its IUPAC name is [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate
• PubChem CID: 165052169
• Molecular Formula: C52H69N4O12P
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.46
• IUPAC Name: [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate
• SMILES: [C-]#[N+]CCOP(OCCOC1C(C)C(COC(=O)NCc2cccc(OC)c2)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1NC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C52H69N4O12P/c1-36(2)56(37(3)4)69(66-28-27-53-7)67-32-30-62-49-38(5)47(35-64-51(58)54-34-40-15-14-18-46(33-40)61-10)68-50(48(49)55-39(6)57)63-29-31-65-52(41-16-12-11-13-17-41,42-19-23-44(59-8)24-20-42)43-21-25-45(60-9)26-22-43/h11-26,33,36-38,47-50H,27-32,34-35H2,1-6,8-10H3,(H,54,58)(H,55,57)
• InChIKey: MQKCMVXMDGUHGP-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 158.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate?

The IUPAC name of [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate (CID 165052169) is [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate?

The canonical SMILES for [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate is [C-]#[N+]CCOP(OCCOC1C(C)C(COC(=O)NCc2cccc(OC)c2)OC(OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1NC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate?

The InChIKey is MQKCMVXMDGUHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N4O12P/c1-36(2)56(37(3)4)69(66-28-27-53-7)67-32-30-62-49-38(5)47(35-64-51(58)54-34-40-15-14-18-46(33-40)61-10)68-50(48(49)55-39(6)57)63-29-31-65-52(41-16-12-11-13-17-41,42-19-23-44(59-8)24-20-42)43-21-25-45(60-9)26-22-43/h11-26,33,36-38,47-50H,27-32,34-35H2,1-6,8-10H3,(H,54,58)(H,55,57).

What are the key properties of [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate?

[5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 973.11 g/mol, XLogP of 8.51, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-4-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyethoxy]-3-methyloxan-2-yl]methyl N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 165052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).