1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

C23H31N3O6 — CID 4905631

IUPAC1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c2cc(C(=O)NC(C(=O)N3CCC(C(=O)O)CC3)C(C)C)n(C)c2c1
InChIInChI=1S/C23H31N3O6/c1-13(2)20(22(28)26-8-6-14(7-9-26)23(29)30)24-21(27)18-12-16-17(25(18)3)10-15(31-4)11-19(16)32-5/h10-14,20H,6-9H2,1-5H3,(H,24,27)(H,29,30)
InChIKeyRNDIGTSROFETPV-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.27
Rot. Bonds7

About 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 4905631) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
PubChem CID4905631
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(OC)c2cc(C(=O)NC(C(=O)N3CCC(C(=O)O)CC3)C(C)C)n(C)c2c1
InChIInChI=1S/C23H31N3O6/c1-13(2)20(22(28)26-8-6-14(7-9-26)23(29)30)24-21(27)18-12-16-17(25(18)3)10-15(31-4)11-19(16)32-5/h10-14,20H,6-9H2,1-5H3,(H,24,27)(H,29,30)
InChIKeyRNDIGTSROFETPV-UHFFFAOYSA-N
XLogP2.27
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 7554262
1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 4868605
2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 4837794
2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4839806
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 40962869
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173519
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
2,6-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 110348628
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066
1-[2-[[1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxylic acid
CID 4908740

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (CID 4905631) is 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is COc1cc(OC)c2cc(C(=O)NC(C(=O)N3CCC(C(=O)O)CC3)C(C)C)n(C)c2c1.
What is the InChIKey of 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is RNDIGTSROFETPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-13(2)20(22(28)26-8-6-14(7-9-26)23(29)30)24-21(27)18-12-16-17(25(18)3)10-15(31-4)11-19(16)32-5/h10-14,20H,6-9H2,1-5H3,(H,24,27)(H,29,30).
What are the key properties of 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4905631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).