(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide

C15H23N3O4 — CID 167001038

IUPAC(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCCN1C(C)=O)C(C)=O
InChIInChI=1S/C15H23N3O4/c1-10(19)13(7-6-12(21)9-16)17-15(22)14-5-3-4-8-18(14)11(2)20/h9,13-14,16H,3-8H2,1-2H3,(H,17,22)/b16-9+/t13-,14-/m0/s1
InChIKeyIMRPYQVKAUGMPU-PKDFBKMWSA-N
MW309.37 g/mol
LogP0.46
Rot. Bonds7

About (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide

(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide (PubChem CID 167001038) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide
PubChem CID167001038
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCCN1C(C)=O)C(C)=O
InChIInChI=1S/C15H23N3O4/c1-10(19)13(7-6-12(21)9-16)17-15(22)14-5-3-4-8-18(14)11(2)20/h9,13-14,16H,3-8H2,1-2H3,(H,17,22)/b16-9+/t13-,14-/m0/s1
InChIKeyIMRPYQVKAUGMPU-PKDFBKMWSA-N
XLogP0.46
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid
CID 139482149
(2R)-1-acetyl-N-diazenylpiperidine-2-carboxamide
CID 137017627
1-acetyl-N-methylpiperidine-2-carboxamide
CID 10607550
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
1-formyl-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
CID 143360223
1-methyl-N-(2-oxoheptan-3-yl)pyrrolidine-2-carboxamide
CID 143358047
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
CID 143354832
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid
CID 102324392

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide (CID 167001038) is (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCCN1C(C)=O)C(C)=O.
What is the InChIKey of (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide?
The InChIKey is IMRPYQVKAUGMPU-PKDFBKMWSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-10(19)13(7-6-12(21)9-16)17-15(22)14-5-3-4-8-18(14)11(2)20/h9,13-14,16H,3-8H2,1-2H3,(H,17,22)/b16-9+/t13-,14-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide?
(2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(3S)-7-imino-2,6-dioxoheptan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 167001038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).