bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate

C77H76F4N8O19P2 — CID 87292365

IUPACbis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate
SMILESO=C(OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
InChIInChI=1S/C77H76F4N8O19P2/c78-55-27-25-53(61(80)35-55)37-82-73(92)59-41-84-43-63-86-31-13-23-57(86)39-88(63)75(94)67(84)71(69(59)90)105-65(29-33-99-109(97,101-45-49-15-5-1-6-16-49)102-46-50-17-7-2-8-18-50)107-77(96)108-66(30-34-100-110(98,103-47-51-19-9-3-10-20-51)104-48-52-21-11-4-12-22-52)106-72-68-76(95)89-40-58-24-14-32-87(58)64(89)44-85(68)42-60(70(72)91)74(93)83-38-54-26-28-56(79)36-62(54)81/h1-12,15-22,25-28,35-36,41-42,57-58,63-66H,13-14,23-24,29-34,37-40,43-48H2,(H,82,92)(H,83,93)/t57-,58-,63+,64+,65?,66?/m1/s1
InChIKeyJTNIFDNCTIBEDI-BTSPISMFSA-N
MW1555.43 g/mol
LogP11.11
Rot. Bonds32

About bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate

bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate (PubChem CID 87292365) has the molecular formula C77H76F4N8O19P2 and a molecular weight of 1555.43 g/mol. Its IUPAC name is bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate.

Molecular Properties

Compound Namebis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate
PubChem CID87292365
Molecular FormulaC77H76F4N8O19P2
Molecular Weight1555.43 g/mol
Exact Mass1554.46
IUPAC Namebis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate
SMILESO=C(OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O
InChIInChI=1S/C77H76F4N8O19P2/c78-55-27-25-53(61(80)35-55)37-82-73(92)59-41-84-43-63-86-31-13-23-57(86)39-88(63)75(94)67(84)71(69(59)90)105-65(29-33-99-109(97,101-45-49-15-5-1-6-16-49)102-46-50-17-7-2-8-18-50)107-77(96)108-66(30-34-100-110(98,103-47-51-19-9-3-10-20-51)104-48-52-21-11-4-12-22-52)106-72-68-76(95)89-40-58-24-14-32-87(58)64(89)44-85(68)42-60(70(72)91)74(93)83-38-54-26-28-56(79)36-62(54)81/h1-12,15-22,25-28,35-36,41-42,57-58,63-66H,13-14,23-24,29-34,37-40,43-48H2,(H,82,92)(H,83,93)/t57-,58-,63+,64+,65?,66?/m1/s1
InChIKeyJTNIFDNCTIBEDI-BTSPISMFSA-N
XLogP11.11
TPSA292.81 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.43
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
[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 2-(methylamino)acetate
CID 75577427
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
butyl 2-[[(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]oxymethoxycarbonyloxy]acetate
CID 70143538
[(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 (4-nitrophenyl) carbonate
CID 67161868
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
CID 157171108
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420

Frequently Asked Questions

What is the IUPAC name of bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate?
The IUPAC name of bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate (CID 87292365) is bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate.
What is the SMILES notation for bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate?
The canonical SMILES for bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate is O=C(OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O)OC(CCOP(=O)(OCc1ccccc1)OCc1ccccc1)Oc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C[C@@H]1N(C[C@H]3CCCN31)C2=O.
What is the InChIKey of bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate?
The InChIKey is JTNIFDNCTIBEDI-BTSPISMFSA-N. The full InChI is InChI=1S/C77H76F4N8O19P2/c78-55-27-25-53(61(80)35-55)37-82-73(92)59-41-84-43-63-86-31-13-23-57(86)39-88(63)75(94)67(84)71(69(59)90)105-65(29-33-99-109(97,101-45-49-15-5-1-6-16-49)102-46-50-17-7-2-8-18-50)107-77(96)108-66(30-34-100-110(98,103-47-51-19-9-3-10-20-51)104-48-52-21-11-4-12-22-52)106-72-68-76(95)89-40-58-24-14-32-87(58)64(89)44-85(68)42-60(70(72)91)74(93)83-38-54-26-28-56(79)36-62(54)81/h1-12,15-22,25-28,35-36,41-42,57-58,63-66H,13-14,23-24,29-34,37-40,43-48H2,(H,82,92)(H,83,93)/t57-,58-,63+,64+,65?,66?/m1/s1.
What are the key properties of bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate?
bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate has a molecular weight of 1555.43 g/mol, XLogP of 11.11, 32 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bis(phenylmethoxy)phosphoryloxy-1-[[(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]oxy]propyl] carbonate is sourced from PubChem (CID 87292365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).