2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate

C39H39F2N4O11P — CID 123858418

About 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate

2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate (PubChem CID 123858418) has the molecular formula C39H39F2N4O11P and a molecular weight of 808.73 g/mol. Its IUPAC name is 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate.

Molecular Properties

• Compound Name: 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate
• PubChem CID: 123858418
• Molecular Formula: C39H39F2N4O11P
• Molecular Weight: 808.73 g/mol
• Exact Mass: 808.23
• IUPAC Name: 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate
• SMILES: O=C(OCCOP(=O)(OCc1ccccc1)OCc1ccccc1)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
• InChI: InChI=1S/C39H39F2N4O11P/c40-29-14-13-28(32(41)18-29)19-42-37(47)31-21-43-22-33-44-15-7-12-30(44)20-45(33)38(48)34(43)36(35(31)46)52-25-53-39(49)51-16-17-54-57(50,55-23-26-8-3-1-4-9-26)56-24-27-10-5-2-6-11-27/h1-6,8-11,13-14,18,21,30,33H,7,12,15-17,19-20,22-25H2,(H,42,47)/t30-,33+/m1/s1
• InChIKey: VUJDNURRXBGOKB-NDKRRWIDSA-N
• XLogP: 5.36
• TPSA: 164.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate?

The IUPAC name of 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate (CID 123858418) is 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate.

What is the SMILES notation for 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate?

The canonical SMILES for 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate is O=C(OCCOP(=O)(OCc1ccccc1)OCc1ccccc1)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O.

What is the InChIKey of 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate?

The InChIKey is VUJDNURRXBGOKB-NDKRRWIDSA-N. The full InChI is InChI=1S/C39H39F2N4O11P/c40-29-14-13-28(32(41)18-29)19-42-37(47)31-21-43-22-33-44-15-7-12-30(44)20-45(33)38(48)34(43)36(35(31)46)52-25-53-39(49)51-16-17-54-57(50,55-23-26-8-3-1-4-9-26)56-24-27-10-5-2-6-11-27/h1-6,8-11,13-14,18,21,30,33H,7,12,15-17,19-20,22-25H2,(H,42,47)/t30-,33+/m1/s1.

What are the key properties of 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate?

2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate has a molecular weight of 808.73 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bis(phenylmethoxy)phosphoryloxyethyl [(10S,15R)-6-[(2,4-difluorophenyl)methylcarbamoyl]-2,5-dioxo-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-dien-4-yl]oxymethyl carbonate is sourced from PubChem (CID 123858418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).