tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

C38H47N5O5S — CID 166686907

About tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate

tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (PubChem CID 166686907) has the molecular formula C38H47N5O5S and a molecular weight of 685.89 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• PubChem CID: 166686907
• Molecular Formula: C38H47N5O5S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.33
• IUPAC Name: tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate
• SMILES: CCCC(C(C)=O)c1cc(-c2cccc(-c3csc(NC(O)CNC(=O)c4cccc(C(C)(C)CNC(=O)OC(C)(C)C)c4)n3)c2)ccn1
• InChI: InChI=1S/C38H47N5O5S/c1-8-11-30(24(2)44)31-20-26(16-17-39-31)25-12-9-13-27(18-25)32-22-49-35(42-32)43-33(45)21-40-34(46)28-14-10-15-29(19-28)38(6,7)23-41-36(47)48-37(3,4)5/h9-10,12-20,22,30,33,45H,8,11,21,23H2,1-7H3,(H,40,46)(H,41,47)(H,42,43)
• InChIKey: KEBQPZYMFTVRMJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 142.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate (CID 166686907) is tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is CCCC(C(C)=O)c1cc(-c2cccc(-c3csc(NC(O)CNC(=O)c4cccc(C(C)(C)CNC(=O)OC(C)(C)C)c4)n3)c2)ccn1.

What is the InChIKey of tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

The InChIKey is KEBQPZYMFTVRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5S/c1-8-11-30(24(2)44)31-20-26(16-17-39-31)25-12-9-13-27(18-25)32-22-49-35(42-32)43-33(45)21-40-34(46)28-14-10-15-29(19-28)38(6,7)23-41-36(47)48-37(3,4)5/h9-10,12-20,22,30,33,45H,8,11,21,23H2,1-7H3,(H,40,46)(H,41,47)(H,42,43).

What are the key properties of tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate?

tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate has a molecular weight of 685.89 g/mol, XLogP of 7.31, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[[2-hydroxy-2-[[4-[3-[2-(2-oxohexan-3-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]-2-methylpropyl]carbamate is sourced from PubChem (CID 166686907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).