tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C32H40N6O5 — CID 59224916

About tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224916) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224916
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)NCC(=O)c1ccccc1
• InChI: InChI=1S/C32H40N6O5/c1-32(2,3)43-31(42)36-26-15-10-9-14-25(26)35-29(40)27-17-16-23(20-33-27)22-38(19-11-18-37(4)5)30(41)34-21-28(39)24-12-7-6-8-13-24/h6-10,12-17,20H,11,18-19,21-22H2,1-5H3,(H,34,41)(H,35,40)(H,36,42)
• InChIKey: AJNNABPLSYAXNF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224916) is tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)NCC(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is AJNNABPLSYAXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-32(2,3)43-31(42)36-26-15-10-9-14-25(26)35-29(40)27-17-16-23(20-33-27)22-38(19-11-18-37(4)5)30(41)34-21-28(39)24-12-7-6-8-13-24/h6-10,12-17,20H,11,18-19,21-22H2,1-5H3,(H,34,41)(H,35,40)(H,36,42).

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

tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).