[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate

C76H82F2N4O15 — CID 89399461

IUPAC[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESCC(C)c1c(C(=O)NC2=CCCC=C2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OC(=O)OCCOCCOCCOCCOC(=O)OC2CC(=O)OC(CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)C2)CC(=O)O1
InChIInChI=1S/C76H82F2N4O15/c1-49(2)69-67(73(85)79-57-21-13-7-14-22-57)65(51-17-9-5-10-18-51)71(53-25-29-55(77)30-26-53)81(69)35-33-59-45-61(47-63(83)94-59)96-75(87)92-43-41-90-39-37-89-38-40-91-42-44-93-76(88)97-62-46-60(95-64(84)48-62)34-36-82-70(50(3)4)68(74(86)80-58-23-15-8-16-24-58)66(52-19-11-6-12-20-52)72(82)54-27-31-56(78)32-28-54/h5-7,9-15,17-32,49-50,59-62H,8,16,33-48H2,1-4H3,(H,79,85)(H,80,86)
InChIKeyMSNDTWBUNVQXCV-UHFFFAOYSA-N
MW1329.50 g/mol
LogP14.68
Rot. Bonds30

About [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate

[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate (PubChem CID 89399461) has the molecular formula C76H82F2N4O15 and a molecular weight of 1329.50 g/mol. Its IUPAC name is [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate.

Molecular Properties

Compound Name[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
PubChem CID89399461
Molecular FormulaC76H82F2N4O15
Molecular Weight1329.50 g/mol
Exact Mass1328.57
IUPAC Name[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
SMILESCC(C)c1c(C(=O)NC2=CCCC=C2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OC(=O)OCCOCCOCCOCCOC(=O)OC2CC(=O)OC(CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)C2)CC(=O)O1
InChIInChI=1S/C76H82F2N4O15/c1-49(2)69-67(73(85)79-57-21-13-7-14-22-57)65(51-17-9-5-10-18-51)71(53-25-29-55(77)30-26-53)81(69)35-33-59-45-61(47-63(83)94-59)96-75(87)92-43-41-90-39-37-89-38-40-91-42-44-93-76(88)97-62-46-60(95-64(84)48-62)34-36-82-70(50(3)4)68(74(86)80-58-23-15-8-16-24-58)66(52-19-11-6-12-20-52)72(82)54-27-31-56(78)32-28-54/h5-7,9-15,17-32,49-50,59-62H,8,16,33-48H2,1-4H3,(H,79,85)(H,80,86)
InChIKeyMSNDTWBUNVQXCV-UHFFFAOYSA-N
XLogP14.68
TPSA219.41 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.50
LogP ≤ 514.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The IUPAC name of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate (CID 89399461) is [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate.
What is the SMILES notation for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The canonical SMILES for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate is CC(C)c1c(C(=O)NC2=CCCC=C2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(OC(=O)OCCOCCOCCOCCOC(=O)OC2CC(=O)OC(CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)C2)CC(=O)O1.
What is the InChIKey of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
The InChIKey is MSNDTWBUNVQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82F2N4O15/c1-49(2)69-67(73(85)79-57-21-13-7-14-22-57)65(51-17-9-5-10-18-51)71(53-25-29-55(77)30-26-53)81(69)35-33-59-45-61(47-63(83)94-59)96-75(87)92-43-41-90-39-37-89-38-40-91-42-44-93-76(88)97-62-46-60(95-64(84)48-62)34-36-82-70(50(3)4)68(74(86)80-58-23-15-8-16-24-58)66(52-19-11-6-12-20-52)72(82)54-27-31-56(78)32-28-54/h5-7,9-15,17-32,49-50,59-62H,8,16,33-48H2,1-4H3,(H,79,85)(H,80,86).
What are the key properties of [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate?
[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate has a molecular weight of 1329.50 g/mol, XLogP of 14.68, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate is sourced from PubChem (CID 89399461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).