2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid

C23H25ClFN5O7 — CID 170314772

IUPAC2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccn(C(C(=O)NN(CC(=O)O)C(=O)CF)C(C)C)c2=O)cc1Cl
InChIInChI=1S/C23H25ClFN5O7/c1-12(2)20(22(36)28-30(11-19(33)34)18(32)10-25)29-8-4-5-17(23(29)37)27-21(35)14-6-7-16(15(24)9-14)26-13(3)31/h4-9,12,20H,10-11H2,1-3H3,(H,26,31)(H,27,35)(H,28,36)(H,33,34)
InChIKeyDWEDYVYWJAMLJV-UHFFFAOYSA-N
MW537.93 g/mol
LogP1.82
Rot. Bonds9

About 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid

2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid (PubChem CID 170314772) has the molecular formula C23H25ClFN5O7 and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid
PubChem CID170314772
Molecular FormulaC23H25ClFN5O7
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccn(C(C(=O)NN(CC(=O)O)C(=O)CF)C(C)C)c2=O)cc1Cl
InChIInChI=1S/C23H25ClFN5O7/c1-12(2)20(22(36)28-30(11-19(33)34)18(32)10-25)29-8-4-5-17(23(29)37)27-21(35)14-6-7-16(15(24)9-14)26-13(3)31/h4-9,12,20H,10-11H2,1-3H3,(H,26,31)(H,27,35)(H,28,36)(H,33,34)
InChIKeyDWEDYVYWJAMLJV-UHFFFAOYSA-N
XLogP1.82
TPSA166.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid (CID 170314772) is 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid is CC(=O)Nc1ccc(C(=O)Nc2cccn(C(C(=O)NN(CC(=O)O)C(=O)CF)C(C)C)c2=O)cc1Cl.
What is the InChIKey of 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid?
The InChIKey is DWEDYVYWJAMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O7/c1-12(2)20(22(36)28-30(11-19(33)34)18(32)10-25)29-8-4-5-17(23(29)37)27-21(35)14-6-7-16(15(24)9-14)26-13(3)31/h4-9,12,20H,10-11H2,1-3H3,(H,26,31)(H,27,35)(H,28,36)(H,33,34).
What are the key properties of 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid?
2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid has a molecular weight of 537.93 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[3-[(4-acetamido-3-chlorobenzoyl)amino]-2-oxo-1-pyridinyl]-3-methylbutanoyl]amino]-(2-fluoroacetyl)amino]acetic acid is sourced from PubChem (CID 170314772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).