(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

C35H37FN2O7 — CID 11238938

IUPAC(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)c1
InChIInChI=1S/C35H37FN2O7/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/h4-15,18,21,27-28,39-40H,16-17,19-20H2,1-3H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1
InChIKeyXPUVUXNWLLNKAR-VSGBNLITSA-N
MW616.69 g/mol
LogP6.10
Rot. Bonds13

About (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11238938) has the molecular formula C35H37FN2O7 and a molecular weight of 616.69 g/mol. Its IUPAC name is (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11238938
Molecular FormulaC35H37FN2O7
Molecular Weight616.69 g/mol
Exact Mass616.26
IUPAC Name(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
SMILESCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)c1
InChIInChI=1S/C35H37FN2O7/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/h4-15,18,21,27-28,39-40H,16-17,19-20H2,1-3H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1
InChIKeyXPUVUXNWLLNKAR-VSGBNLITSA-N
XLogP6.10
TPSA138.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5-Dihydroxyheptanoic Acid
CID 11753476
sodium (3R,5R)-7-(3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl)-3,5-dihydroxyheptanoate
CID 24916963
4-[({5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methyl-1H-pyrrol-2-yl}formamido)methyl]benzoate
CID 56947057
(3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7-Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3-C]azepin-2-Yl]-3,5-Dihydroxyheptanoic Acid
CID 16220139
sodium (3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-5-(phenylcarbamoyl)-1-(propan-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021371
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021401
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-{[(4-methoxyphenyl)methyl]carbamoyl}-4-methyl-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021532
sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021533
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-4-methyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021662
(3r,5r)-7-[3-(4-Fluoro-phenyl)-1-isopropyl-4-phenyl-5-phenylcarbamoyl-1h-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid sodium salt
CID 23708535
sodium (3R,5R)-7-[5-(benzylcarbamoyl)-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 23708538
(3R,5R)-7-[3-(4-fluoro-phenyl)-1-isopropyl-5-phenylcarbamoyl-4-pyridin-2-yl-1H-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid sodium salt
CID 23708539

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 11238938) is (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is COC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)c1.
What is the InChIKey of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is XPUVUXNWLLNKAR-VSGBNLITSA-N. The full InChI is InChI=1S/C35H37FN2O7/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/h4-15,18,21,27-28,39-40H,16-17,19-20H2,1-3H3,(H,37,43)(H,41,42)/t27-,28-/m1/s1.
What are the key properties of (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 616.69 g/mol, XLogP of 6.10, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11238938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).