3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H23ClF2N4O7 — CID 18623657

IUPAC3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C21H23ClF2N4O7/c1-10(25-18(33)12-3-4-15(14(22)5-12)26-11(2)30)20(35)28-9-21(23,24)7-16(28)19(34)27-13(8-29)6-17(31)32/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32)
InChIKeyMCTXJSMVYBMBEF-UHFFFAOYSA-N
MW516.89 g/mol
LogP0.81
Rot. Bonds9

About 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623657) has the molecular formula C21H23ClF2N4O7 and a molecular weight of 516.89 g/mol. Its IUPAC name is 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623657
Molecular FormulaC21H23ClF2N4O7
Molecular Weight516.89 g/mol
Exact Mass516.12
IUPAC Name3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C21H23ClF2N4O7/c1-10(25-18(33)12-3-4-15(14(22)5-12)26-11(2)30)20(35)28-9-21(23,24)7-16(28)19(34)27-13(8-29)6-17(31)32/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32)
InChIKeyMCTXJSMVYBMBEF-UHFFFAOYSA-N
XLogP0.81
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.89
LogP ≤ 50.81
H-Bond Donors ≤ 54
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-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623657) is 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is MCTXJSMVYBMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O7/c1-10(25-18(33)12-3-4-15(14(22)5-12)26-11(2)30)20(35)28-9-21(23,24)7-16(28)19(34)27-13(8-29)6-17(31)32/h3-5,8,10,13,16H,6-7,9H2,1-2H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32).
What are the key properties of 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 516.89 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).