3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H26F2N4O6 — CID 18623689

IUPAC3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30)
InChIKeyVLEQJIUIBKIWGL-UHFFFAOYSA-N
MW468.46 g/mol
LogP0.30
Rot. Bonds9

About 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623689) has the molecular formula C21H26F2N4O6 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623689
Molecular FormulaC21H26F2N4O6
Molecular Weight468.46 g/mol
Exact Mass468.18
IUPAC Name3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30)
InChIKeyVLEQJIUIBKIWGL-UHFFFAOYSA-N
XLogP0.30
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623689) is 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VLEQJIUIBKIWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30).
What are the key properties of 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 468.46 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).