[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate

C22H30ClFN4O6 — CID 175537628

IUPAC[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate
SMILESCC(C)CC(NC(=O)C(=O)Nc1ccccc1F)C(=O)NC(CCCCOC(N)=O)C(=O)CCl
InChIInChI=1S/C22H30ClFN4O6/c1-13(2)11-17(28-21(32)20(31)26-15-8-4-3-7-14(15)24)19(30)27-16(18(29)12-23)9-5-6-10-34-22(25)33/h3-4,7-8,13,16-17H,5-6,9-12H2,1-2H3,(H2,25,33)(H,26,31)(H,27,30)(H,28,32)
InChIKeyBUIZGHSFIWIPMM-UHFFFAOYSA-N
MW500.96 g/mol
LogP1.85
Rot. Bonds13

About [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate

[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate (PubChem CID 175537628) has the molecular formula C22H30ClFN4O6 and a molecular weight of 500.96 g/mol. Its IUPAC name is [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate.

Molecular Properties

Compound Name[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate
PubChem CID175537628
Molecular FormulaC22H30ClFN4O6
Molecular Weight500.96 g/mol
Exact Mass500.18
IUPAC Name[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate
SMILESCC(C)CC(NC(=O)C(=O)Nc1ccccc1F)C(=O)NC(CCCCOC(N)=O)C(=O)CCl
InChIInChI=1S/C22H30ClFN4O6/c1-13(2)11-17(28-21(32)20(31)26-15-8-4-3-7-14(15)24)19(30)27-16(18(29)12-23)9-5-6-10-34-22(25)33/h3-4,7-8,13,16-17H,5-6,9-12H2,1-2H3,(H2,25,33)(H,26,31)(H,27,30)(H,28,32)
InChIKeyBUIZGHSFIWIPMM-UHFFFAOYSA-N
XLogP1.85
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate with MolForge

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Related Compounds

4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6420450
N-(2-fluorophenyl)-N'-propan-2-yloxamide
CID 2291553
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanamide;hydrochloride
CID 172640178
N-(2-fluorophenyl)-N'-(1-hydroxypropan-2-yl)oxamide
CID 47228940
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(2-aminophenyl)hexanamide
CID 70557827
octadecyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6422180
butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021
[(3S)-3-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1-cyclohexylpiperidine-4-carboxylate
CID 167338913
N-(2-fluorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]oxamide
CID 40714989
N-(2-chlorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170299
2-amino-N-(2-fluorophenyl)propanamide
CID 24707617
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate?
The IUPAC name of [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate (CID 175537628) is [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate.
What is the SMILES notation for [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate?
The canonical SMILES for [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate is CC(C)CC(NC(=O)C(=O)Nc1ccccc1F)C(=O)NC(CCCCOC(N)=O)C(=O)CCl.
What is the InChIKey of [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate?
The InChIKey is BUIZGHSFIWIPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O6/c1-13(2)11-17(28-21(32)20(31)26-15-8-4-3-7-14(15)24)19(30)27-16(18(29)12-23)9-5-6-10-34-22(25)33/h3-4,7-8,13,16-17H,5-6,9-12H2,1-2H3,(H2,25,33)(H,26,31)(H,27,30)(H,28,32).
What are the key properties of [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate?
[7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate has a molecular weight of 500.96 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[[2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-4-methylpentanoyl]amino]-6-oxoheptyl] carbamate is sourced from PubChem (CID 175537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).