2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid

C20H29N3O4 — CID 128968581

IUPAC2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C20H29N3O4/c1-13-11-18(14(2)23(13)17-6-7-17)20(27)21-9-4-5-16(8-10-21)22(15(3)24)12-19(25)26/h11,16-17H,4-10,12H2,1-3H3,(H,25,26)
InChIKeyBMISLKQHYVMQAJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.37
Rot. Bonds5

About 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 128968581) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID128968581
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C20H29N3O4/c1-13-11-18(14(2)23(13)17-6-7-17)20(27)21-9-4-5-16(8-10-21)22(15(3)24)12-19(25)26/h11,16-17H,4-10,12H2,1-3H3,(H,25,26)
InChIKeyBMISLKQHYVMQAJ-UHFFFAOYSA-N
XLogP2.37
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
cyclopropyl-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806548
1-[4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807392
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575295
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606347
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110880478
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809950
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
(4-benzylpiperazin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 36677795

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid (CID 128968581) is 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1.
What is the InChIKey of 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is BMISLKQHYVMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-11-18(14(2)23(13)17-6-7-17)20(27)21-9-4-5-16(8-10-21)22(15(3)24)12-19(25)26/h11,16-17H,4-10,12H2,1-3H3,(H,25,26).
What are the key properties of 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 128968581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).