[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate

C74H73F2N5O9 — CID 89360221

IUPAC[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate
SMILESC=C(CC(=O)OCc1cccc(COC(=O)C[C@H](O)C/C(O)=C\Cn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)n1)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C74H73F2N5O9/c1-47(2)69-67(73(87)78-56-23-14-8-15-24-56)65(50-19-10-6-11-20-50)71(52-29-33-54(75)34-30-52)80(69)39-37-60(82)41-49(5)42-63(85)89-45-58-27-18-28-59(77-58)46-90-64(86)44-62(84)43-61(83)38-40-81-70(48(3)4)68(74(88)79-57-25-16-9-17-26-57)66(51-21-12-7-13-22-51)72(81)53-31-35-55(76)36-32-53/h6-36,38,47-48,60,62,82-84H,5,37,39-46H2,1-4H3,(H,78,87)(H,79,88)/b61-38+/t60-,62-/m1/s1
InChIKeyFQBMRPFUNIENGA-AOUHHQTASA-N
MW1214.42 g/mol
LogP15.54
Rot. Bonds27

About [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate

[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate (PubChem CID 89360221) has the molecular formula C74H73F2N5O9 and a molecular weight of 1214.42 g/mol. Its IUPAC name is [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate.

Molecular Properties

Compound Name[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate
PubChem CID89360221
Molecular FormulaC74H73F2N5O9
Molecular Weight1214.42 g/mol
Exact Mass1213.54
IUPAC Name[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate
SMILESC=C(CC(=O)OCc1cccc(COC(=O)C[C@H](O)C/C(O)=C\Cn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)n1)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C74H73F2N5O9/c1-47(2)69-67(73(87)78-56-23-14-8-15-24-56)65(50-19-10-6-11-20-50)71(52-29-33-54(75)34-30-52)80(69)39-37-60(82)41-49(5)42-63(85)89-45-58-27-18-28-59(77-58)46-90-64(86)44-62(84)43-61(83)38-40-81-70(48(3)4)68(74(88)79-57-25-16-9-17-26-57)66(51-21-12-7-13-22-51)72(81)53-31-35-55(76)36-32-53/h6-36,38,47-48,60,62,82-84H,5,37,39-46H2,1-4H3,(H,78,87)(H,79,88)/b61-38+/t60-,62-/m1/s1
InChIKeyFQBMRPFUNIENGA-AOUHHQTASA-N
XLogP15.54
TPSA194.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.42
LogP ≤ 515.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate?
The IUPAC name of [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate (CID 89360221) is [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate.
What is the SMILES notation for [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate?
The canonical SMILES for [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate is C=C(CC(=O)OCc1cccc(COC(=O)C[C@H](O)C/C(O)=C\Cn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)n1)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate?
The InChIKey is FQBMRPFUNIENGA-AOUHHQTASA-N. The full InChI is InChI=1S/C74H73F2N5O9/c1-47(2)69-67(73(87)78-56-23-14-8-15-24-56)65(50-19-10-6-11-20-50)71(52-29-33-54(75)34-30-52)80(69)39-37-60(82)41-49(5)42-63(85)89-45-58-27-18-28-59(77-58)46-90-64(86)44-62(84)43-61(83)38-40-81-70(48(3)4)68(74(88)79-57-25-16-9-17-26-57)66(51-21-12-7-13-22-51)72(81)53-31-35-55(76)36-32-53/h6-36,38,47-48,60,62,82-84H,5,37,39-46H2,1-4H3,(H,78,87)(H,79,88)/b61-38+/t60-,62-/m1/s1.
What are the key properties of [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate?
[6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate has a molecular weight of 1214.42 g/mol, XLogP of 15.54, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(E,3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-5-enoyl]oxymethyl]-2-pyridinyl]methyl (5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methylideneheptanoate is sourced from PubChem (CID 89360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).