1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C21H26ClN3O4 — CID 4965731

IUPAC1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H26ClN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyOPHAWRYOHOYBLZ-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 4965731) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID4965731
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H26ClN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29)
InChIKeyOPHAWRYOHOYBLZ-UHFFFAOYSA-N
XLogP3.05
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
CID 174991169
CID 174991169
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175967946
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 91550034
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18748106
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118874135
2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 4965731) is 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OPHAWRYOHOYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-12(2)9-15(20(27)25-8-4-5-17(25)21(28)29)23-19(26)18-11-13-10-14(22)6-7-16(13)24(18)3/h6-7,10-12,15,17H,4-5,8-9H2,1-3H3,(H,23,26)(H,28,29).
What are the key properties of 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4965731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).