1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid

C30H32N2O4 — CID 142822501

IUPAC1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2cccn2C2(CCc3cccc(C(=O)NC4(C(=O)O)CCCC4)c3)CC2)cc1
InChIInChI=1S/C30H32N2O4/c1-21-9-11-23(12-10-21)26(33)25-8-5-19-32(25)29(17-18-29)16-13-22-6-4-7-24(20-22)27(34)31-30(28(35)36)14-2-3-15-30/h4-12,19-20H,2-3,13-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyXGBNMBJVGDRRQD-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.28
Rot. Bonds9

About 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid

1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 142822501) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID142822501
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(C(=O)c2cccn2C2(CCc3cccc(C(=O)NC4(C(=O)O)CCCC4)c3)CC2)cc1
InChIInChI=1S/C30H32N2O4/c1-21-9-11-23(12-10-21)26(33)25-8-5-19-32(25)29(17-18-29)16-13-22-6-4-7-24(20-22)27(34)31-30(28(35)36)14-2-3-15-30/h4-12,19-20H,2-3,13-18H2,1H3,(H,31,34)(H,35,36)
InChIKeyXGBNMBJVGDRRQD-UHFFFAOYSA-N
XLogP5.28
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid (CID 142822501) is 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(C(=O)c2cccn2C2(CCc3cccc(C(=O)NC4(C(=O)O)CCCC4)c3)CC2)cc1.
What is the InChIKey of 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XGBNMBJVGDRRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-21-9-11-23(12-10-21)26(33)25-8-5-19-32(25)29(17-18-29)16-13-22-6-4-7-24(20-22)27(34)31-30(28(35)36)14-2-3-15-30/h4-12,19-20H,2-3,13-18H2,1H3,(H,31,34)(H,35,36).
What are the key properties of 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid?
1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 484.60 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[1-[2-(4-methylbenzoyl)pyrrol-1-yl]cyclopropyl]ethyl]benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142822501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).