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

C21H26ClN3O4 — CID 11870976

IUPAC(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=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)/t15-,17-/m0/s1
InChIKeyOPHAWRYOHOYBLZ-RDJZCZTQSA-N
MW419.91 g/mol
LogP3.05
Rot. Bonds6

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

(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11870976) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11870976
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=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)/t15-,17-/m0/s1
InChIKeyOPHAWRYOHOYBLZ-RDJZCZTQSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 11870976) is (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OPHAWRYOHOYBLZ-RDJZCZTQSA-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)/t15-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-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 (2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11870976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).