tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole

C24H32Cl2N4O5 — CID 166105944

IUPACtert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
SMILESCc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21Cl2N3O5.C10H11N/c1-14(2,3)24-13(23)9(5-4-8(20)6-17)19-10(21)7-18-12(22)11(15)16;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,9,11,17H,4-5,7H2,1-3H3,(H,18,22)(H,19,21);3-7H,1-2H3/b17-6+;
InChIKeyNDJQMYQUHYEJCY-ZDEOBDHWSA-N
MW527.45 g/mol
LogP3.22
Rot. Bonds9

About tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole

tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole (PubChem CID 166105944) has the molecular formula C24H32Cl2N4O5 and a molecular weight of 527.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
PubChem CID166105944
Molecular FormulaC24H32Cl2N4O5
Molecular Weight527.45 g/mol
Exact Mass526.17
IUPAC Nametert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
SMILESCc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)C(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21Cl2N3O5.C10H11N/c1-14(2,3)24-13(23)9(5-4-8(20)6-17)19-10(21)7-18-12(22)11(15)16;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,9,11,17H,4-5,7H2,1-3H3,(H,18,22)(H,19,21);3-7H,1-2H3/b17-6+;
InChIKeyNDJQMYQUHYEJCY-ZDEOBDHWSA-N
XLogP3.22
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166106077
tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105939
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
CID 166076209
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
CID 166105917
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
CID 175634613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?
The IUPAC name of tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole (CID 166105944) is tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole.
What is the SMILES notation for tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?
The canonical SMILES for tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole is Cc1cn(C)c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)C(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?
The InChIKey is NDJQMYQUHYEJCY-ZDEOBDHWSA-N. The full InChI is InChI=1S/C14H21Cl2N3O5.C10H11N/c1-14(2,3)24-13(23)9(5-4-8(20)6-17)19-10(21)7-18-12(22)11(15)16;1-8-7-11(2)10-6-4-3-5-9(8)10/h6,9,11,17H,4-5,7H2,1-3H3,(H,18,22)(H,19,21);3-7H,1-2H3/b17-6+;.
What are the key properties of tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole has a molecular weight of 527.45 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole is sourced from PubChem (CID 166105944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).