2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid

C16H22ClN3O4 — CID 129333193

IUPAC2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C16H22ClN3O4/c1-11(21)20(10-15(22)23)13-4-3-6-19(7-5-13)16(24)14-8-12(17)9-18(14)2/h8-9,13H,3-7,10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyFHSDZYMCOZWFKU-CYBMUJFWSA-N
MW355.82 g/mol
LogP1.61
Rot. Bonds4

About 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 129333193) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID129333193
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C16H22ClN3O4/c1-11(21)20(10-15(22)23)13-4-3-6-19(7-5-13)16(24)14-8-12(17)9-18(14)2/h8-9,13H,3-7,10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyFHSDZYMCOZWFKU-CYBMUJFWSA-N
XLogP1.61
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1-methylpyrrole-2-carbonyl)-cyclopentylamino]acetic acid
CID 54926471
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606347
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
CID 122132091
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 128968581
2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 129352721
(4-chloro-1-methylpyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259032

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid (CID 129333193) is 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cc(Cl)cn2C)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is FHSDZYMCOZWFKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-11(21)20(10-15(22)23)13-4-3-6-19(7-5-13)16(24)14-8-12(17)9-18(14)2/h8-9,13H,3-7,10H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 355.82 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129333193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).