3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid

C20H27N3O4 — CID 4966647

IUPAC3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)NCCC(=O)O
InChIInChI=1S/C20H27N3O4/c1-5-13(3)18(20(27)21-9-8-17(24)25)22-19(26)16-11-14-10-12(2)6-7-15(14)23(16)4/h6-7,10-11,13,18H,5,8-9H2,1-4H3,(H,21,27)(H,22,26)(H,24,25)
InChIKeyHVZKKAZBBSKOQX-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.22
Rot. Bonds8

About 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid

3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 4966647) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID4966647
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)NCCC(=O)O
InChIInChI=1S/C20H27N3O4/c1-5-13(3)18(20(27)21-9-8-17(24)25)22-19(26)16-11-14-10-12(2)6-7-15(14)23(16)4/h6-7,10-11,13,18H,5,8-9H2,1-4H3,(H,21,27)(H,22,26)(H,24,25)
InChIKeyHVZKKAZBBSKOQX-UHFFFAOYSA-N
XLogP2.22
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 40962869
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
1,5-dimethyl-N-(4-methylphenyl)indole-2-carboxamide
CID 7329101
(2S)-2-[(1,6-dimethylindole-2-carbonyl)amino]propanoic acid
CID 110835848
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid (CID 4966647) is 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)c1cc2cc(C)ccc2n1C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is HVZKKAZBBSKOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-13(3)18(20(27)21-9-8-17(24)25)22-19(26)16-11-14-10-12(2)6-7-15(14)23(16)4/h6-7,10-11,13,18H,5,8-9H2,1-4H3,(H,21,27)(H,22,26)(H,24,25).
What are the key properties of 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 4966647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).