(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

C24H34N6O4 — CID 143878501

IUPAC(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILES[H]/N=C/c1c(NC)cccc1OC1=CC(=O)N([C@@H](CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C1
InChIInChI=1S/C24H34N6O4/c1-16(2)12-20(24(33)29-22(26)8-10-28-9-5-11-31)30-15-17(13-23(30)32)34-21-7-4-6-19(27-3)18(21)14-25/h4,6-8,10,13-14,16,20,25,27-28,31H,5,9,11-12,15H2,1-3H3,(H2,26,29,33)/b10-8-,25-14+/t20-/m0/s1
InChIKeyVKHALLDWSGUHQF-MHLJICGQSA-N
MW470.57 g/mol
LogP1.62
Rot. Bonds13

About (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide

(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (PubChem CID 143878501) has the molecular formula C24H34N6O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
PubChem CID143878501
Molecular FormulaC24H34N6O4
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide
SMILES[H]/N=C/c1c(NC)cccc1OC1=CC(=O)N([C@@H](CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C1
InChIInChI=1S/C24H34N6O4/c1-16(2)12-20(24(33)29-22(26)8-10-28-9-5-11-31)30-15-17(13-23(30)32)34-21-7-4-6-19(27-3)18(21)14-25/h4,6-8,10,13-14,16,20,25,27-28,31H,5,9,11-12,15H2,1-3H3,(H2,26,29,33)/b10-8-,25-14+/t20-/m0/s1
InChIKeyVKHALLDWSGUHQF-MHLJICGQSA-N
XLogP1.62
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

methyl (2S)-2-[3-(3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoate
CID 66893466
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900087
(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
CID 66894447
methyl (2S)-3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66895519
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrrol-3-yl)pentanamide
CID 141246912
(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
CID 143878550
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one
CID 160690807
methyl 2-[2-fluoro-3-methanimidoyl-4-(methylamino)anilino]propanoate
CID 177358964
methyl 3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide (CID 143878501) is (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is [H]/N=C/c1c(NC)cccc1OC1=CC(=O)N([C@@H](CC(C)C)C(=O)/N=C(N)/C=C\NCCCO)C1.
What is the InChIKey of (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
The InChIKey is VKHALLDWSGUHQF-MHLJICGQSA-N. The full InChI is InChI=1S/C24H34N6O4/c1-16(2)12-20(24(33)29-22(26)8-10-28-9-5-11-31)30-15-17(13-23(30)32)34-21-7-4-6-19(27-3)18(21)14-25/h4,6-8,10,13-14,16,20,25,27-28,31H,5,9,11-12,15H2,1-3H3,(H2,26,29,33)/b10-8-,25-14+/t20-/m0/s1.
What are the key properties of (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide?
(2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide has a molecular weight of 470.57 g/mol, XLogP of 1.62, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-1-amino-3-(3-hydroxypropylamino)prop-2-enylidene]-2-[3-[2-methanimidoyl-3-(methylamino)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanamide is sourced from PubChem (CID 143878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).