7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C35H40N2O7 — CID 22025519

IUPAC7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCOc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n(CCC(O)CC(O)CC(=O)O)c2C(C)C)c(OC)c1
InChIInChI=1S/C35H40N2O7/c1-22(2)33-32(35(42)36-28-16-15-27(43-3)21-29(28)44-4)31(23-11-7-5-8-12-23)34(24-13-9-6-10-14-24)37(33)18-17-25(38)19-26(39)20-30(40)41/h5-16,21-22,25-26,38-39H,17-20H2,1-4H3,(H,36,42)(H,40,41)
InChIKeyCCYCGHYPEMNVCF-UHFFFAOYSA-N
MW600.71 g/mol
LogP6.19
Rot. Bonds14

About 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 22025519) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID22025519
Molecular FormulaC35H40N2O7
Molecular Weight600.71 g/mol
Exact Mass600.28
IUPAC Name7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCOc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n(CCC(O)CC(O)CC(=O)O)c2C(C)C)c(OC)c1
InChIInChI=1S/C35H40N2O7/c1-22(2)33-32(35(42)36-28-16-15-27(43-3)21-29(28)44-4)31(23-11-7-5-8-12-23)34(24-13-9-6-10-14-24)37(33)18-17-25(38)19-26(39)20-30(40)41/h5-16,21-22,25-26,38-39H,17-20H2,1-4H3,(H,36,42)(H,40,41)
InChIKeyCCYCGHYPEMNVCF-UHFFFAOYSA-N
XLogP6.19
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11981577
7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025513
calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 11981495
7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025524
7-[2-(3,4-difluorophenyl)-4-[(2,4-dihydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025520
(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 bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 11983134
(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-(methylcarbamoylamino)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11479158
(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
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 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 22025519) is 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is COc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n(CCC(O)CC(O)CC(=O)O)c2C(C)C)c(OC)c1.
What is the InChIKey of 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is CCYCGHYPEMNVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-22(2)33-32(35(42)36-28-16-15-27(43-3)21-29(28)44-4)31(23-11-7-5-8-12-23)34(24-13-9-6-10-14-24)37(33)18-17-25(38)19-26(39)20-30(40)41/h5-16,21-22,25-26,38-39H,17-20H2,1-4H3,(H,36,42)(H,40,41).
What are the key properties of 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?
7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 600.71 g/mol, XLogP of 6.19, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2,3-diphenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 22025519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).