[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid

C26H31ClFN2O7P — CID 90331818

IUPAC[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N[C@@H](CC(=O)OCC(=O)N1CCCCC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C26H31ClFN2O7P/c27-20-8-9-23(28)22(15-20)19-6-4-18(5-7-19)14-21(29-24(31)10-13-38(34,35)36)16-26(33)37-17-25(32)30-11-2-1-3-12-30/h4-9,15,21H,1-3,10-14,16-17H2,(H,29,31)(H2,34,35,36)/t21-/m1/s1
InChIKeyDNWSYRBMMJCUAZ-OAQYLSRUSA-N
MW568.97 g/mol
LogP3.69
Rot. Bonds11

About [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid

[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid (PubChem CID 90331818) has the molecular formula C26H31ClFN2O7P and a molecular weight of 568.97 g/mol. Its IUPAC name is [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
PubChem CID90331818
Molecular FormulaC26H31ClFN2O7P
Molecular Weight568.97 g/mol
Exact Mass568.15
IUPAC Name[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N[C@@H](CC(=O)OCC(=O)N1CCCCC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C26H31ClFN2O7P/c27-20-8-9-23(28)22(15-20)19-6-4-18(5-7-19)14-21(29-24(31)10-13-38(34,35)36)16-26(33)37-17-25(32)30-11-2-1-3-12-30/h4-9,15,21H,1-3,10-14,16-17H2,(H,29,31)(H2,34,35,36)/t21-/m1/s1
InChIKeyDNWSYRBMMJCUAZ-OAQYLSRUSA-N
XLogP3.69
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.97
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid (CID 90331818) is [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid is O=C(CCP(=O)(O)O)N[C@@H](CC(=O)OCC(=O)N1CCCCC1)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid?
The InChIKey is DNWSYRBMMJCUAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31ClFN2O7P/c27-20-8-9-23(28)22(15-20)19-6-4-18(5-7-19)14-21(29-24(31)10-13-38(34,35)36)16-26(33)37-17-25(32)30-11-2-1-3-12-30/h4-9,15,21H,1-3,10-14,16-17H2,(H,29,31)(H2,34,35,36)/t21-/m1/s1.
What are the key properties of [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid?
[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid has a molecular weight of 568.97 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 90331818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).