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

C25H35FN4O5 — CID 143878667

IUPAC(2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-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(OCC)c2F)=CC1=O
InChIInChI=1S/C25H35FN4O5/c1-6-34-19-8-7-9-20(23(19)26)35-17-13-22(31)30(14-17)18(12-16(2)3)24(32)29-21(27)10-11-28-15-25(4,5)33/h7-11,13,16,18,28,33H,6,12,14-15H2,1-5H3,(H2,27,29,32)/b11-10-/t18-/m0/s1
InChIKeyMAGNNIUHQFHPED-LENZSSGSSA-N
MW490.58 g/mol
LogP2.71
Rot. Bonds12

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

(2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide (PubChem CID 143878667) has the molecular formula C25H35FN4O5 and a molecular weight of 490.58 g/mol. Its IUPAC name is (2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-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-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide
PubChem CID143878667
Molecular FormulaC25H35FN4O5
Molecular Weight490.58 g/mol
Exact Mass490.26
IUPAC Name(2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-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(OCC)c2F)=CC1=O
InChIInChI=1S/C25H35FN4O5/c1-6-34-19-8-7-9-20(23(19)26)35-17-13-22(31)30(14-17)18(12-16(2)3)24(32)29-21(27)10-11-28-15-25(4,5)33/h7-11,13,16,18,28,33H,6,12,14-15H2,1-5H3,(H2,27,29,32)/b11-10-/t18-/m0/s1
InChIKeyMAGNNIUHQFHPED-LENZSSGSSA-N
XLogP2.71
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.71
H-Bond Donors ≤ 54
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-(3-ethoxy-2-fluorophenoxy)-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-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide (CID 143878667) is (2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-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-(3-ethoxy-2-fluorophenoxy)-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-(3-ethoxy-2-fluorophenoxy)-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(OCC)c2F)=CC1=O.
What is the InChIKey of (2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
The InChIKey is MAGNNIUHQFHPED-LENZSSGSSA-N. The full InChI is InChI=1S/C25H35FN4O5/c1-6-34-19-8-7-9-20(23(19)26)35-17-13-22(31)30(14-17)18(12-16(2)3)24(32)29-21(27)10-11-28-15-25(4,5)33/h7-11,13,16,18,28,33H,6,12,14-15H2,1-5H3,(H2,27,29,32)/b11-10-/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide?
(2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide has a molecular weight of 490.58 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-4-methylpentanamide is sourced from PubChem (CID 143878667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).