tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C26H35N7O4 — CID 59225011

About tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225011) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225011
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: [C-]#[N+]CCNC(=O)N(CCN(C)C)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
• InChI: InChI=1S/C26H35N7O4/c1-26(2,3)37-25(36)31-21-10-8-7-9-20(21)30-23(34)22-12-11-19(17-29-22)18-33(16-15-32(5)6)24(35)28-14-13-27-4/h7-12,17H,13-16,18H2,1-3,5-6H3,(H,28,35)(H,30,34)(H,31,36)
• InChIKey: YVGAUNAHUIVKRH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 120.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225011) is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is [C-]#[N+]CCNC(=O)N(CCN(C)C)Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.

What is the InChIKey of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is YVGAUNAHUIVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-26(2,3)37-25(36)31-21-10-8-7-9-20(21)30-23(34)22-12-11-19(17-29-22)18-33(16-15-32(5)6)24(35)28-14-13-27-4/h7-12,17H,13-16,18H2,1-3,5-6H3,(H,28,35)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).