ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate

C26H47N7O6 — CID 144842630

About ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate

ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate (PubChem CID 144842630) has the molecular formula C26H47N7O6 and a molecular weight of 553.71 g/mol. Its IUPAC name is ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
• PubChem CID: 144842630
• Molecular Formula: C26H47N7O6
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.36
• IUPAC Name: ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
• SMILES: CC.CCNC(=O)OCc1ccc(NC(=O)C(CCCNC)NC(=O)C(NC(=O)NC)C(C)C)cc1.NC=O
• InChI: InChI=1S/C23H38N6O5.C2H6.CH3NO/c1-6-26-23(33)34-14-16-9-11-17(12-10-16)27-20(30)18(8-7-13-24-4)28-21(31)19(15(2)3)29-22(32)25-5;1-2;2-1-3/h9-12,15,18-19,24H,6-8,13-14H2,1-5H3,(H,26,33)(H,27,30)(H,28,31)(H2,25,29,32);1-2H3;1H,(H2,2,3)
• InChIKey: TZRNBUZHYUCHFO-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 192.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The IUPAC name of ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate (CID 144842630) is ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate.

What is the SMILES notation for ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The canonical SMILES for ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate is CC.CCNC(=O)OCc1ccc(NC(=O)C(CCCNC)NC(=O)C(NC(=O)NC)C(C)C)cc1.NC=O.

What is the InChIKey of ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The InChIKey is TZRNBUZHYUCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5.C2H6.CH3NO/c1-6-26-23(33)34-14-16-9-11-17(12-10-16)27-20(30)18(8-7-13-24-4)28-21(31)19(15(2)3)29-22(32)25-5;1-2;2-1-3/h9-12,15,18-19,24H,6-8,13-14H2,1-5H3,(H,26,33)(H,27,30)(H,28,31)(H2,25,29,32);1-2H3;1H,(H2,2,3).

What are the key properties of ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate has a molecular weight of 553.71 g/mol, XLogP of 1.44, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 144842630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).