[3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid

C40H51N5O6S — CID 69189923

About [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid

[3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid (PubChem CID 69189923) has the molecular formula C40H51N5O6S and a molecular weight of 729.94 g/mol. Its IUPAC name is [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid
• PubChem CID: 69189923
• Molecular Formula: C40H51N5O6S
• Molecular Weight: 729.94 g/mol
• Exact Mass: 729.36
• IUPAC Name: [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid
• SMILES: CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)O)cc2C(C)(C)C)cc1)c1cccc2ccccc12
• InChI: InChI=1S/C40H51N5O6S/c1-29(35-12-7-10-32-9-5-6-11-36(32)35)43-38(46)45(20-8-19-44-21-23-51-24-22-44)28-30-14-17-34(18-15-30)52(49,50)42-27-33-16-13-31(26-41-39(47)48)25-37(33)40(2,3)4/h5-7,9-18,25,29,41-42H,8,19-24,26-28H2,1-4H3,(H,43,46)(H,47,48)
• InChIKey: CTGGQCICTSNRQR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid?

The IUPAC name of [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid (CID 69189923) is [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid.

What is the SMILES notation for [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid?

The canonical SMILES for [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid is CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)O)cc2C(C)(C)C)cc1)c1cccc2ccccc12.

What is the InChIKey of [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid?

The InChIKey is CTGGQCICTSNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O6S/c1-29(35-12-7-10-32-9-5-6-11-36(32)35)43-38(46)45(20-8-19-44-21-23-51-24-22-44)28-30-14-17-34(18-15-30)52(49,50)42-27-33-16-13-31(26-41-39(47)48)25-37(33)40(2,3)4/h5-7,9-18,25,29,41-42H,8,19-24,26-28H2,1-4H3,(H,43,46)(H,47,48).

What are the key properties of [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid?

[3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid has a molecular weight of 729.94 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 69189923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).