1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid

C22H28ClN3O4 — CID 40962869

IUPAC1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-4-13(2)19(21(28)26-9-7-14(8-10-26)22(29)30)24-20(27)18-12-15-11-16(23)5-6-17(15)25(18)3/h5-6,11-14,19H,4,7-10H2,1-3H3,(H,24,27)(H,29,30)/t13-,19+/m1/s1
InChIKeyPRWIXWHXUJWSSQ-YJYMSZOUSA-N
MW433.94 g/mol
LogP3.30
Rot. Bonds6

About 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid

1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid (PubChem CID 40962869) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
PubChem CID40962869
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-4-13(2)19(21(28)26-9-7-14(8-10-26)22(29)30)24-20(27)18-12-15-11-16(23)5-6-17(15)25(18)3/h5-6,11-14,19H,4,7-10H2,1-3H3,(H,24,27)(H,29,30)/t13-,19+/m1/s1
InChIKeyPRWIXWHXUJWSSQ-YJYMSZOUSA-N
XLogP3.30
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 7554262
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4871395
1-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 4965731
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 119372812
1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4905657
4-chloro-N-[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119559694
1-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 4905631
4-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119542592
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-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid (CID 40962869) is 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid is CC[C@@H](C)[C@H](NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?
The InChIKey is PRWIXWHXUJWSSQ-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-4-13(2)19(21(28)26-9-7-14(8-10-26)22(29)30)24-20(27)18-12-15-11-16(23)5-6-17(15)25(18)3/h5-6,11-14,19H,4,7-10H2,1-3H3,(H,24,27)(H,29,30)/t13-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid?
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid has a molecular weight of 433.94 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 40962869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).