(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

C35H35FN2O7 — CID 11365536

IUPAC(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)n2C(C)C)c1
InChIInChI=1S/C35H35FN2O7/c1-21(2)38-29(17-16-27(39)19-28(40)20-30(41)42)31(23-12-14-25(36)15-13-23)32(22-8-5-4-6-9-22)33(38)34(43)37-26-11-7-10-24(18-26)35(44)45-3/h4-18,21,27-28,39-40H,19-20H2,1-3H3,(H,37,43)(H,41,42)/b17-16+/t27-,28-/m0/s1
InChIKeyZWAGIGQOQLZTRZ-XBSRZRQLSA-N
MW614.67 g/mol
LogP6.18
Rot. Bonds12

About (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 11365536) has the molecular formula C35H35FN2O7 and a molecular weight of 614.67 g/mol. Its IUPAC name is (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID11365536
Molecular FormulaC35H35FN2O7
Molecular Weight614.67 g/mol
Exact Mass614.24
IUPAC Name(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)n2C(C)C)c1
InChIInChI=1S/C35H35FN2O7/c1-21(2)38-29(17-16-27(39)19-28(40)20-30(41)42)31(23-12-14-25(36)15-13-23)32(22-8-5-4-6-9-22)33(38)34(43)37-26-11-7-10-24(18-26)35(44)45-3/h4-18,21,27-28,39-40H,19-20H2,1-3H3,(H,37,43)(H,41,42)/b17-16+/t27-,28-/m0/s1
InChIKeyZWAGIGQOQLZTRZ-XBSRZRQLSA-N
XLogP6.18
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 11365536) is (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is COC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)n2C(C)C)c1.
What is the InChIKey of (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is ZWAGIGQOQLZTRZ-XBSRZRQLSA-N. The full InChI is InChI=1S/C35H35FN2O7/c1-21(2)38-29(17-16-27(39)19-28(40)20-30(41)42)31(23-12-14-25(36)15-13-23)32(22-8-5-4-6-9-22)33(38)34(43)37-26-11-7-10-24(18-26)35(44)45-3/h4-18,21,27-28,39-40H,19-20H2,1-3H3,(H,37,43)(H,41,42)/b17-16+/t27-,28-/m0/s1.
What are the key properties of (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 614.67 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 11365536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).