tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene

C23H36N4O5 — CID 166106016

IUPACtert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
SMILESCc1ccccc1.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5.C7H8/c1-16(2,3)25-15(24)12(7-6-11(21)8-17)19-13(22)9-18-14(23)10-20(4)5;1-7-5-3-2-4-6-7/h8,12,17H,6-7,9-10H2,1-5H3,(H,18,23)(H,19,22);2-6H,1H3/b17-8+;
InChIKeyWZEGWLHLZNFLLC-XIDBHWPPSA-N
MW448.56 g/mol
LogP1.48
Rot. Bonds10

About tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene

tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene (PubChem CID 166106016) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
PubChem CID166106016
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
SMILESCc1ccccc1.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)CN(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5.C7H8/c1-16(2,3)25-15(24)12(7-6-11(21)8-17)19-13(22)9-18-14(23)10-20(4)5;1-7-5-3-2-4-6-7/h8,12,17H,6-7,9-10H2,1-5H3,(H,18,23)(H,19,22);2-6H,1H3/b17-8+;
InChIKeyWZEGWLHLZNFLLC-XIDBHWPPSA-N
XLogP1.48
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene?
The IUPAC name of tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene (CID 166106016) is tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene.
What is the SMILES notation for tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene?
The canonical SMILES for tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene is Cc1ccccc1.[H]/N=C/C(=O)CCC(NC(=O)CNC(=O)CN(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene?
The InChIKey is WZEGWLHLZNFLLC-XIDBHWPPSA-N. The full InChI is InChI=1S/C16H28N4O5.C7H8/c1-16(2,3)25-15(24)12(7-6-11(21)8-17)19-13(22)9-18-14(23)10-20(4)5;1-7-5-3-2-4-6-7/h8,12,17H,6-7,9-10H2,1-5H3,(H,18,23)(H,19,22);2-6H,1H3/b17-8+;.
What are the key properties of tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene?
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene has a molecular weight of 448.56 g/mol, XLogP of 1.48, 10 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-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene is sourced from PubChem (CID 166106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).