tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole

C23H32N4O5 — CID 166106059

IUPACtert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
SMILESCc1c[nH]c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5.C9H9N/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20);2-6,10H,1H3/b15-7+;
InChIKeySSEHEMMSRJGDHN-HAZZGOGXSA-N
MW444.53 g/mol
LogP2.42
Rot. Bonds8

About tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole

tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole (PubChem CID 166106059) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole.

Molecular Properties

Compound Nametert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
PubChem CID166106059
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
SMILESCc1c[nH]c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O5.C9H9N/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20);2-6,10H,1H3/b15-7+;
InChIKeySSEHEMMSRJGDHN-HAZZGOGXSA-N
XLogP2.42
TPSA141.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
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
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
CID 167000363
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272
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-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
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]-2-phenylacetyl]amino]-6-imino-5-oxohexanoate
CID 166105917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole?
The IUPAC name of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole (CID 166106059) is tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole.
What is the SMILES notation for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole?
The canonical SMILES for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole is Cc1c[nH]c2ccccc12.[H]/N=C/C(=O)CCC(NC(=O)CNC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole?
The InChIKey is SSEHEMMSRJGDHN-HAZZGOGXSA-N. The full InChI is InChI=1S/C14H23N3O5.C9H9N/c1-9(18)16-8-12(20)17-11(6-5-10(19)7-15)13(21)22-14(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9/h7,11,15H,5-6,8H2,1-4H3,(H,16,18)(H,17,20);2-6,10H,1H3/b15-7+;.
What are the key properties of tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole?
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole has a molecular weight of 444.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole is sourced from PubChem (CID 166106059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).