N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C22H28F2N4O4 — CID 143878542

IUPACN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)/N=C(N)/C=C\NCCCO)N1CC(Oc2cc(F)ccc2F)=CC1=O
InChIInChI=1S/C22H28F2N4O4/c1-14(2)10-18(22(31)27-20(25)6-8-26-7-3-9-29)28-13-16(12-21(28)30)32-19-11-15(23)4-5-17(19)24/h4-6,8,11-12,14,18,26,29H,3,7,9-10,13H2,1-2H3,(H2,25,27,31)/b8-6-
InChIKeyMWNHJLWLDYUTRF-VURMDHGXSA-N
MW450.49 g/mol
LogP1.85
Rot. Bonds11

About N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 143878542) has the molecular formula C22H28F2N4O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
PubChem CID143878542
Molecular FormulaC22H28F2N4O4
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC NameN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)/N=C(N)/C=C\NCCCO)N1CC(Oc2cc(F)ccc2F)=CC1=O
InChIInChI=1S/C22H28F2N4O4/c1-14(2)10-18(22(31)27-20(25)6-8-26-7-3-9-29)28-13-16(12-21(28)30)32-19-11-15(23)4-5-17(19)24/h4-6,8,11-12,14,18,26,29H,3,7,9-10,13H2,1-2H3,(H2,25,27,31)/b8-6-
InChIKeyMWNHJLWLDYUTRF-VURMDHGXSA-N
XLogP1.85
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-amino-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanamide
CID 143878609
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
3-(2,5-difluorophenoxy)-2-(propan-2-ylamino)propanamide
CID 63269588
2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 67504552
methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
CID 171497217
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894199
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878706
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide
CID 171497112
2-(2,5-difluorophenoxy)propanamide
CID 63269491

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 143878542) is N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is CC(C)CC(C(=O)/N=C(N)/C=C\NCCCO)N1CC(Oc2cc(F)ccc2F)=CC1=O.
What is the InChIKey of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The InChIKey is MWNHJLWLDYUTRF-VURMDHGXSA-N. The full InChI is InChI=1S/C22H28F2N4O4/c1-14(2)10-18(22(31)27-20(25)6-8-26-7-3-9-29)28-13-16(12-21(28)30)32-19-11-15(23)4-5-17(19)24/h4-6,8,11-12,14,18,26,29H,3,7,9-10,13H2,1-2H3,(H2,25,27,31)/b8-6-.
What are the key properties of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 450.49 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(2,5-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 143878542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).