2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C22H31N3O4 — CID 4838501

IUPAC2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)c1cc2cc(C)ccc2n1C)C(C)C)C(=O)O
InChIInChI=1S/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyFFPBQFCMEHZTEB-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.86
Rot. Bonds8

About 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 4838501) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID4838501
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)c1cc2cc(C)ccc2n1C)C(C)C)C(=O)O
InChIInChI=1S/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyFFPBQFCMEHZTEB-UHFFFAOYSA-N
XLogP2.86
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4966647
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 4964698
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
CID 7070103
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 4838501) is 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)c1cc2cc(C)ccc2n1C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is FFPBQFCMEHZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 401.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 4838501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).