2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C21H28FN3O4 — CID 4964417

IUPAC2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H28FN3O4/c1-6-12(4)18(20(27)23-17(11(2)3)21(28)29)24-19(26)16-10-13-9-14(22)7-8-15(13)25(16)5/h7-12,17-18H,6H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyFQCMLJZKQNLVBM-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.69
Rot. Bonds8

About 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 4964417) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID4964417
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)C(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H28FN3O4/c1-6-12(4)18(20(27)23-17(11(2)3)21(28)29)24-19(26)16-10-13-9-14(22)7-8-15(13)25(16)5/h7-12,17-18H,6H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyFQCMLJZKQNLVBM-UHFFFAOYSA-N
XLogP2.69
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
CID 7596177
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 4964698
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4966647
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 4964417) is 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FQCMLJZKQNLVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-6-12(4)18(20(27)23-17(11(2)3)21(28)29)24-19(26)16-10-13-9-14(22)7-8-15(13)25(16)5/h7-12,17-18H,6H2,1-5H3,(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 405.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 4964417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).