cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate

C34H31F4N3O5 — CID 24798168

IUPACcyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCN[C@@H](C(=O)OC2CCCC2)c2ccccc2)cc1F
InChIInChI=1S/C34H31F4N3O5/c35-21-11-12-24(26(36)17-21)32(43)25-13-14-29(42)41(33(25)39)31-27(37)18-23(19-28(31)38)45-16-6-15-40-30(20-7-2-1-3-8-20)34(44)46-22-9-4-5-10-22/h1-3,7-8,11-14,17-19,22,30,40H,4-6,9-10,15-16,39H2/t30-/m1/s1
InChIKeyURZKKVBVELEHEL-SSEXGKCCSA-N
MW637.63 g/mol
LogP5.79
Rot. Bonds12

About cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate

cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate (PubChem CID 24798168) has the molecular formula C34H31F4N3O5 and a molecular weight of 637.63 g/mol. Its IUPAC name is cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
PubChem CID24798168
Molecular FormulaC34H31F4N3O5
Molecular Weight637.63 g/mol
Exact Mass637.22
IUPAC Namecyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCN[C@@H](C(=O)OC2CCCC2)c2ccccc2)cc1F
InChIInChI=1S/C34H31F4N3O5/c35-21-11-12-24(26(36)17-21)32(43)25-13-14-29(42)41(33(25)39)31-27(37)18-23(19-28(31)38)45-16-6-15-40-30(20-7-2-1-3-8-20)34(44)46-22-9-4-5-10-22/h1-3,7-8,11-14,17-19,22,30,40H,4-6,9-10,15-16,39H2/t30-/m1/s1
InChIKeyURZKKVBVELEHEL-SSEXGKCCSA-N
XLogP5.79
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate (CID 24798168) is cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCCN[C@@H](C(=O)OC2CCCC2)c2ccccc2)cc1F.
What is the InChIKey of cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate?
The InChIKey is URZKKVBVELEHEL-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H31F4N3O5/c35-21-11-12-24(26(36)17-21)32(43)25-13-14-29(42)41(33(25)39)31-27(37)18-23(19-28(31)38)45-16-6-15-40-30(20-7-2-1-3-8-20)34(44)46-22-9-4-5-10-22/h1-3,7-8,11-14,17-19,22,30,40H,4-6,9-10,15-16,39H2/t30-/m1/s1.
What are the key properties of cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate?
cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate has a molecular weight of 637.63 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-2-[3-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]propylamino]-2-phenylacetate is sourced from PubChem (CID 24798168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).