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

C35H39FN4O6 — CID 11479158

IUPAC(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C35H39FN4O6/c1-21(2)32-31(34(45)38-25-13-15-26(16-14-25)39-35(46)37-3)30(22-7-5-4-6-8-22)33(23-9-11-24(36)12-10-23)40(32)18-17-27(41)19-28(42)20-29(43)44/h4-16,21,27-28,41-42H,17-20H2,1-3H3,(H,38,45)(H,43,44)(H2,37,39,46)/t27-,28-/m1/s1
InChIKeyNYWMLMMJTHXESK-VSGBNLITSA-N
MW630.72 g/mol
LogP6.06
Rot. Bonds13

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11479158) has the molecular formula C35H39FN4O6 and a molecular weight of 630.72 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11479158
Molecular FormulaC35H39FN4O6
Molecular Weight630.72 g/mol
Exact Mass630.29
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
InChIInChI=1S/C35H39FN4O6/c1-21(2)32-31(34(45)38-25-13-15-26(16-14-25)39-35(46)37-3)30(22-7-5-4-6-8-22)33(23-9-11-24(36)12-10-23)40(32)18-17-27(41)19-28(42)20-29(43)44/h4-16,21,27-28,41-42H,17-20H2,1-3H3,(H,38,45)(H,43,44)(H2,37,39,46)/t27-,28-/m1/s1
InChIKeyNYWMLMMJTHXESK-VSGBNLITSA-N
XLogP6.06
TPSA152.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;trihydrate
CID 66713564
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;propan-2-ol
CID 23654481
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
CID 75204412
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;N-methyl-1-phenylmethanamine
CID 11672002
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;nitric acid
CID 75204291
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11227559
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(propan-2-yloxymethyl)phenyl]carbamoyl]pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11490572
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-[[4-(phenylmethoxymethyl)phenyl]carbamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11193236
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-[(3R)-3,5,8,8-tetrahydroxyoctyl]pyrrole-3-carboxamide
CID 142058881
7-[[7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]amino]-3,5-dihydroxyheptanoic acid
CID 76578163

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11479158) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CNC(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.
What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NYWMLMMJTHXESK-VSGBNLITSA-N. The full InChI is InChI=1S/C35H39FN4O6/c1-21(2)32-31(34(45)38-25-13-15-26(16-14-25)39-35(46)37-3)30(22-7-5-4-6-8-22)33(23-9-11-24(36)12-10-23)40(32)18-17-27(41)19-28(42)20-29(43)44/h4-16,21,27-28,41-42H,17-20H2,1-3H3,(H,38,45)(H,43,44)(H2,37,39,46)/t27-,28-/m1/s1.
What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 630.72 g/mol, XLogP of 6.06, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11479158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).