tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C30H38N6O5 — CID 59225059

About tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225059) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225059
• Molecular Formula: C30H38N6O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.29
• IUPAC Name: tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)c1ccc(NC(=O)N(CCCO)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)cc1
• InChI: InChI=1S/C30H38N6O5/c1-30(2,3)41-29(40)34-25-10-7-6-9-24(25)33-27(38)26-16-11-21(19-31-26)20-36(17-8-18-37)28(39)32-22-12-14-23(15-13-22)35(4)5/h6-7,9-16,19,37H,8,17-18,20H2,1-5H3,(H,32,39)(H,33,38)(H,34,40)
• InChIKey: AEWREQQHRUKCEV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225059) is tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)c1ccc(NC(=O)N(CCCO)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-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is AEWREQQHRUKCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-30(2,3)41-29(40)34-25-10-7-6-9-24(25)33-27(38)26-16-11-21(19-31-26)20-36(17-8-18-37)28(39)32-22-12-14-23(15-13-22)35(4)5/h6-7,9-16,19,37H,8,17-18,20H2,1-5H3,(H,32,39)(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 562.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).