(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid

C66H68F2N4O9 — CID 91340314

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C66H68F2N4O9/c1-41(2)61-59(65(79)69-49-21-13-7-14-22-49)57(43-17-9-5-10-18-43)63(45-25-29-47(67)30-26-45)71(61)35-33-51(73)37-53(75)39-56(78)81-54(40-55(76)77)38-52(74)34-36-72-62(42(3)4)60(66(80)70-50-23-15-8-16-24-50)58(44-19-11-6-12-20-44)64(72)46-27-31-48(68)32-28-46/h5-32,41-42,51-54,73-75H,33-40H2,1-4H3,(H,69,79)(H,70,80)(H,76,77)/t51?,52-,53?,54-/m1/s1
InChIKeyRYXUWNOKVJUKER-RFTBSBEXSA-N
MW1099.29 g/mol
LogP13.11
Rot. Bonds25

About (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid (PubChem CID 91340314) has the molecular formula C66H68F2N4O9 and a molecular weight of 1099.29 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid
PubChem CID91340314
Molecular FormulaC66H68F2N4O9
Molecular Weight1099.29 g/mol
Exact Mass1098.50
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C66H68F2N4O9/c1-41(2)61-59(65(79)69-49-21-13-7-14-22-49)57(43-17-9-5-10-18-43)63(45-25-29-47(67)30-26-45)71(61)35-33-51(73)37-53(75)39-56(78)81-54(40-55(76)77)38-52(74)34-36-72-62(42(3)4)60(66(80)70-50-23-15-8-16-24-50)58(44-19-11-6-12-20-44)64(72)46-27-31-48(68)32-28-46/h5-32,41-42,51-54,73-75H,33-40H2,1-4H3,(H,69,79)(H,70,80)(H,76,77)/t51?,52-,53?,54-/m1/s1
InChIKeyRYXUWNOKVJUKER-RFTBSBEXSA-N
XLogP13.11
TPSA192.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.29
LogP ≤ 513.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid (CID 91340314) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid?
The InChIKey is RYXUWNOKVJUKER-RFTBSBEXSA-N. The full InChI is InChI=1S/C66H68F2N4O9/c1-41(2)61-59(65(79)69-49-21-13-7-14-22-49)57(43-17-9-5-10-18-43)63(45-25-29-47(67)30-26-45)71(61)35-33-51(73)37-53(75)39-56(78)81-54(40-55(76)77)38-52(74)34-36-72-62(42(3)4)60(66(80)70-50-23-15-8-16-24-50)58(44-19-11-6-12-20-44)64(72)46-27-31-48(68)32-28-46/h5-32,41-42,51-54,73-75H,33-40H2,1-4H3,(H,69,79)(H,70,80)(H,76,77)/t51?,52-,53?,54-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid has a molecular weight of 1099.29 g/mol, XLogP of 13.11, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-5-hydroxyheptanoic acid is sourced from PubChem (CID 91340314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).