1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C21H29N3O4 — CID 84566512

IUPAC1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCCC1C(=O)O)C1CC1
InChIInChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)20(14)22-18(25)13-23(16-8-9-16)12-10-19(26)24-11-4-7-17(24)21(27)28/h3,5-6,16-17H,4,7-13H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyUAQAYOFAAWXZFI-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.17
Rot. Bonds8

About 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 84566512) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID84566512
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCCC1C(=O)O)C1CC1
InChIInChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)20(14)22-18(25)13-23(16-8-9-16)12-10-19(26)24-11-4-7-17(24)21(27)28/h3,5-6,16-17H,4,7-13H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyUAQAYOFAAWXZFI-UHFFFAOYSA-N
XLogP2.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 84562381
2-[cyclopropyl-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 84561922
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-propan-2-ylpropanamide
CID 84565827
2-[cyclopropyl-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 84562373
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methoxyethyl)propanamide
CID 84565854
4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid
CID 84566498
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 84567313
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(4-hydroxyphenyl)propanamide
CID 84566689
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-methylphenyl)propanamide
CID 84567301
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 84562403
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2,4-dimethylphenyl)propanamide
CID 84567311

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 84566512) is 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(C)c1NC(=O)CN(CCC(=O)N1CCCC1C(=O)O)C1CC1.
What is the InChIKey of 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UAQAYOFAAWXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)20(14)22-18(25)13-23(16-8-9-16)12-10-19(26)24-11-4-7-17(24)21(27)28/h3,5-6,16-17H,4,7-13H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 84566512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).