(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide

C23H31FN4O5 — CID 143878509

IUPAC(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(O)c2F)=CC1=O
InChIInChI=1S/C23H31FN4O5/c1-14(2)10-16(22(31)27-19(25)8-9-26-13-23(3,4)32)28-12-15(11-20(28)30)33-18-7-5-6-17(29)21(18)24/h5-9,11,14,16,26,29,32H,10,12-13H2,1-4H3,(H2,25,27,31)/b9-8-/t16-/m0/s1
InChIKeyRBFRIBZHAYNMDH-QWGSZXSUSA-N
MW462.52 g/mol
LogP2.02
Rot. Bonds10

About (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide

(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide (PubChem CID 143878509) has the molecular formula C23H31FN4O5 and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide
PubChem CID143878509
Molecular FormulaC23H31FN4O5
Molecular Weight462.52 g/mol
Exact Mass462.23
IUPAC Name(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(O)c2F)=CC1=O
InChIInChI=1S/C23H31FN4O5/c1-14(2)10-16(22(31)27-19(25)8-9-26-13-23(3,4)32)28-12-15(11-20(28)30)33-18-7-5-6-17(29)21(18)24/h5-9,11,14,16,26,29,32H,10,12-13H2,1-4H3,(H2,25,27,31)/b9-8-/t16-/m0/s1
InChIKeyRBFRIBZHAYNMDH-QWGSZXSUSA-N
XLogP2.02
TPSA134.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide (CID 143878509) is (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC(C)C)N1CC(Oc2cccc(O)c2F)=CC1=O.
What is the InChIKey of (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
The InChIKey is RBFRIBZHAYNMDH-QWGSZXSUSA-N. The full InChI is InChI=1S/C23H31FN4O5/c1-14(2)10-16(22(31)27-19(25)8-9-26-13-23(3,4)32)28-12-15(11-20(28)30)33-18-7-5-6-17(29)21(18)24/h5-9,11,14,16,26,29,32H,10,12-13H2,1-4H3,(H2,25,27,31)/b9-8-/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
(2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide has a molecular weight of 462.52 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-fluoro-3-hydroxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide is sourced from PubChem (CID 143878509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).