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

C24H33FN4O5 — CID 143878681

IUPACN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C2)c1F
InChIInChI=1S/C24H33FN4O5/c1-4-33-19-7-5-8-20(23(19)25)34-17-14-22(31)29(15-17)18(13-16(2)3)24(32)28-21(26)9-11-27-10-6-12-30/h5,7-9,11,14,16,18,27,30H,4,6,10,12-13,15H2,1-3H3,(H2,26,28,32)/b11-9-
InChIKeyCGTILMRWLYFUOC-LUAWRHEFSA-N
MW476.55 g/mol
LogP2.11
Rot. Bonds13

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

N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 143878681) has the molecular formula C24H33FN4O5 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
PubChem CID143878681
Molecular FormulaC24H33FN4O5
Molecular Weight476.55 g/mol
Exact Mass476.24
IUPAC NameN-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILESCCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C2)c1F
InChIInChI=1S/C24H33FN4O5/c1-4-33-19-7-5-8-20(23(19)25)34-17-14-22(31)29(15-17)18(13-16(2)3)24(32)28-21(26)9-11-27-10-6-12-30/h5,7-9,11,14,16,18,27,30H,4,6,10,12-13,15H2,1-3H3,(H2,26,28,32)/b11-9-
InChIKeyCGTILMRWLYFUOC-LUAWRHEFSA-N
XLogP2.11
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 143878681) is N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-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-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is CCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C2)c1F.
What is the InChIKey of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The InChIKey is CGTILMRWLYFUOC-LUAWRHEFSA-N. The full InChI is InChI=1S/C24H33FN4O5/c1-4-33-19-7-5-8-20(23(19)25)34-17-14-22(31)29(15-17)18(13-16(2)3)24(32)28-21(26)9-11-27-10-6-12-30/h5,7-9,11,14,16,18,27,30H,4,6,10,12-13,15H2,1-3H3,(H2,26,28,32)/b11-9-.
What are the key properties of N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 476.55 g/mol, XLogP of 2.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-(3-ethoxy-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 143878681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).