tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C35H47N7O5 — CID 59225046

About tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225046) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225046
• Molecular Formula: C35H47N7O5
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.36
• IUPAC Name: tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)c1ccc(NC(=O)N(CCCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1
• InChI: InChI=1S/C35H47N7O5/c1-35(2,3)47-34(45)39-30-11-7-6-10-29(30)38-32(43)31-17-12-26(24-36-31)25-42(19-9-8-18-41-20-22-46-23-21-41)33(44)37-27-13-15-28(16-14-27)40(4)5/h6-7,10-17,24H,8-9,18-23,25H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)
• InChIKey: LUORWQMAJQQIIQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225046) is tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)c1ccc(NC(=O)N(CCCCN2CCOCC2)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1.

What is the InChIKey of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is LUORWQMAJQQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-35(2,3)47-34(45)39-30-11-7-6-10-29(30)38-32(43)31-17-12-26(24-36-31)25-42(19-9-8-18-41-20-22-46-23-21-41)33(44)37-27-13-15-28(16-14-27)40(4)5/h6-7,10-17,24H,8-9,18-23,25H2,1-5H3,(H,37,44)(H,38,43)(H,39,45).

What are the key properties of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 645.81 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).