4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

C12H19N3O5 — CID 110107410

IUPAC4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C(=O)CCC(=O)O)CC(C(N)=O)C1
InChIInChI=1S/C12H19N3O5/c1-8(16)14-4-5-15(7-9(6-14)12(13)20)10(17)2-3-11(18)19/h9H,2-7H2,1H3,(H2,13,20)(H,18,19)
InChIKeyPFMOKBKXAPTINY-UHFFFAOYSA-N
MW285.30 g/mol
LogP-1.36
Rot. Bonds4

About 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (PubChem CID 110107410) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
PubChem CID110107410
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C(=O)CCC(=O)O)CC(C(N)=O)C1
InChIInChI=1S/C12H19N3O5/c1-8(16)14-4-5-15(7-9(6-14)12(13)20)10(17)2-3-11(18)19/h9H,2-7H2,1H3,(H2,13,20)(H,18,19)
InChIKeyPFMOKBKXAPTINY-UHFFFAOYSA-N
XLogP-1.36
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-(2-cyclopropylacetyl)-1,4-diazepane-6-carboxamide
CID 110098430
4-(4-carbamoylpiperidin-1-yl)-4-oxobutanoic acid
CID 2826389
(6R)-1-acetyl-4-[3-(2-fluorophenyl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124982435
(6R)-1-acetyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124996817
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110107423
1-acetyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127245309
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
(6S)-1-acetyl-4-(2-imidazol-1-ylacetyl)-1,4-diazepane-6-carboxamide
CID 125003753
(6S)-1-acetyl-4-cyclohexyl-1,4-diazepane-6-carboxamide
CID 124972494
1-acetyl-4-cyclohexyl-1,4-diazepane-6-carboxamide
CID 110098556
2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (CID 110107410) is 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is CC(=O)N1CCN(C(=O)CCC(=O)O)CC(C(N)=O)C1.
What is the InChIKey of 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The InChIKey is PFMOKBKXAPTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-8(16)14-4-5-15(7-9(6-14)12(13)20)10(17)2-3-11(18)19/h9H,2-7H2,1H3,(H2,13,20)(H,18,19).
What are the key properties of 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid has a molecular weight of 285.30 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-6-carbamoyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 110107410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).