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

C26H39N5O5 — CID 166105936

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

tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole (PubChem CID 166105936) has the molecular formula C26H39N5O5 and a molecular weight of 501.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
• PubChem CID: 166105936
• Molecular Formula: C26H39N5O5
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.30
• IUPAC Name: tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
• SMILES: Cc1cn(C)c2ccccc12.[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)CN(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H28N4O5.C10H11N/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;1-8-7-11(2)10-6-4-3-5-9(8)10/h8,12,17H,6-7,9-10H2,1-5H3,(H,18,23)(H,19,22);3-7H,1-2H3/b17-8+;/t12-;/m0./s1
• InChIKey: BLYUQUNINCHOMF-GLRNRXMZSA-N
• XLogP: 1.98
• TPSA: 133.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?

The IUPAC name of tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole (CID 166105936) is tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole is Cc1cn(C)c2ccccc12.[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)CN(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?

The InChIKey is BLYUQUNINCHOMF-GLRNRXMZSA-N. The full InChI is InChI=1S/C16H28N4O5.C10H11N/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;1-8-7-11(2)10-6-4-3-5-9(8)10/h8,12,17H,6-7,9-10H2,1-5H3,(H,18,23)(H,19,22);3-7H,1-2H3/b17-8+;/t12-;/m0./s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole?

tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole has a molecular weight of 501.63 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole is sourced from PubChem (CID 166105936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).