cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate

C28H27F4N3O5 — CID 24797480

IUPACcyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F
InChIInChI=1S/C28H27F4N3O5/c29-15-7-8-18(20(30)12-15)26(37)19-9-10-24(36)35(27(19)34)25-21(31)13-17(14-22(25)32)39-11-3-6-23(33)28(38)40-16-4-1-2-5-16/h7-10,12-14,16,23H,1-6,11,33-34H2/t23-/m0/s1
InChIKeyGWCMRHRHTWMOLO-QHCPKHFHSA-N
MW561.53 g/mol
LogP4.18
Rot. Bonds10

About cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate

cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate (PubChem CID 24797480) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate
PubChem CID24797480
Molecular FormulaC28H27F4N3O5
Molecular Weight561.53 g/mol
Exact Mass561.19
IUPAC Namecyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate
SMILESNc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F
InChIInChI=1S/C28H27F4N3O5/c29-15-7-8-18(20(30)12-15)26(37)19-9-10-24(36)35(27(19)34)25-21(31)13-17(14-22(25)32)39-11-3-6-23(33)28(38)40-16-4-1-2-5-16/h7-10,12-14,16,23H,1-6,11,33-34H2/t23-/m0/s1
InChIKeyGWCMRHRHTWMOLO-QHCPKHFHSA-N
XLogP4.18
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.18
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 (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate?
The IUPAC name of cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate (CID 24797480) is cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate?
The canonical SMILES for cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate is Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F.
What is the InChIKey of cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate?
The InChIKey is GWCMRHRHTWMOLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F4N3O5/c29-15-7-8-18(20(30)12-15)26(37)19-9-10-24(36)35(27(19)34)25-21(31)13-17(14-22(25)32)39-11-3-6-23(33)28(38)40-16-4-1-2-5-16/h7-10,12-14,16,23H,1-6,11,33-34H2/t23-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate?
cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate has a molecular weight of 561.53 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]pentanoate is sourced from PubChem (CID 24797480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).