2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid

C19H31N3O5 — CID 120606291

IUPAC2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C19H31N3O5/c1-3-6-17(24)21-11-5-8-16(21)19(27)20-10-4-7-15(9-12-20)22(14(2)23)13-18(25)26/h15-16H,3-13H2,1-2H3,(H,25,26)
InChIKeyLICYVLMFQRFPBR-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.09
Rot. Bonds6

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

2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606291) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID120606291
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCCCC(=O)N1CCCC1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1
InChIInChI=1S/C19H31N3O5/c1-3-6-17(24)21-11-5-8-16(21)19(27)20-10-4-7-15(9-12-20)22(14(2)23)13-18(25)26/h15-16H,3-13H2,1-2H3,(H,25,26)
InChIKeyLICYVLMFQRFPBR-UHFFFAOYSA-N
XLogP1.09
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
1-[2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 127304661
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
1-[2-[3-(methylamino)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119487872
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
1-[2-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119516970
1-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 119538669
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119592957
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid (CID 120606291) is 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid is CCCC(=O)N1CCCC1C(=O)N1CCCC(N(CC(=O)O)C(C)=O)CC1.
What is the InChIKey of 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is LICYVLMFQRFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-3-6-17(24)21-11-5-8-16(21)19(27)20-10-4-7-15(9-12-20)22(14(2)23)13-18(25)26/h15-16H,3-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 381.47 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(1-butanoylpyrrolidine-2-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).