2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C21H28FN3O4 — CID 4964698

IUPAC2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)c1cc2cc(F)ccc2n1C)C(C)C)C(=O)O
InChIInChI=1S/C21H28FN3O4/c1-11(2)8-15(21(28)29)23-20(27)18(12(3)4)24-19(26)17-10-13-9-14(22)6-7-16(13)25(17)5/h6-7,9-12,15,18H,8H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyZPXDMGZCASOFFA-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.69
Rot. Bonds8

About 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 4964698) 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-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID4964698
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)c1cc2cc(F)ccc2n1C)C(C)C)C(=O)O
InChIInChI=1S/C21H28FN3O4/c1-11(2)8-15(21(28)29)23-20(27)18(12(3)4)24-19(26)17-10-13-9-14(22)6-7-16(13)25(17)5/h6-7,9-12,15,18H,8H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)
InChIKeyZPXDMGZCASOFFA-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-methylbutanoyl]amino]-4-methylpentanoic 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-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
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
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
2-[[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 4837910
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
3-(5-fluoro-1-methylindol-2-yl)-2-methylpropanoic acid
CID 83859983

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 4964698) is 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)c1cc2cc(F)ccc2n1C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZPXDMGZCASOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-11(2)8-15(21(28)29)23-20(27)18(12(3)4)24-19(26)17-10-13-9-14(22)6-7-16(13)25(17)5/h6-7,9-12,15,18H,8H2,1-5H3,(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-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic 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-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 4964698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).