2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid

C33H30F3N3O4 — CID 67447666

IUPAC2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2)ccc(=O)n1-c1c(F)cc(CNC(Cc2ccccc2)(C(=O)O)C2CCCC2)cc1F
InChIInChI=1S/C33H30F3N3O4/c34-24-12-10-22(11-13-24)30(41)25-14-15-28(40)39(31(25)37)29-26(35)16-21(17-27(29)36)19-38-33(32(42)43,23-8-4-5-9-23)18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,38H,4-5,8-9,18-19,37H2,(H,42,43)
InChIKeyKABKCAXZPYGZBQ-UHFFFAOYSA-N
MW589.61 g/mol
LogP5.41
Rot. Bonds10

About 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid

2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid (PubChem CID 67447666) has the molecular formula C33H30F3N3O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid
PubChem CID67447666
Molecular FormulaC33H30F3N3O4
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid
SMILESNc1c(C(=O)c2ccc(F)cc2)ccc(=O)n1-c1c(F)cc(CNC(Cc2ccccc2)(C(=O)O)C2CCCC2)cc1F
InChIInChI=1S/C33H30F3N3O4/c34-24-12-10-22(11-13-24)30(41)25-14-15-28(40)39(31(25)37)29-26(35)16-21(17-27(29)36)19-38-33(32(42)43,23-8-4-5-9-23)18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,38H,4-5,8-9,18-19,37H2,(H,42,43)
InChIKeyKABKCAXZPYGZBQ-UHFFFAOYSA-N
XLogP5.41
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid (CID 67447666) is 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid is Nc1c(C(=O)c2ccc(F)cc2)ccc(=O)n1-c1c(F)cc(CNC(Cc2ccccc2)(C(=O)O)C2CCCC2)cc1F.
What is the InChIKey of 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid?
The InChIKey is KABKCAXZPYGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4/c34-24-12-10-22(11-13-24)30(41)25-14-15-28(40)39(31(25)37)29-26(35)16-21(17-27(29)36)19-38-33(32(42)43,23-8-4-5-9-23)18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,38H,4-5,8-9,18-19,37H2,(H,42,43).
What are the key properties of 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid?
2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid has a molecular weight of 589.61 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenyl]methylamino]-2-cyclopentyl-3-phenylpropanoic acid is sourced from PubChem (CID 67447666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).