tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate

C29H36Cl2N4O5S2 — CID 156849462

About tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate (PubChem CID 156849462) has the molecular formula C29H36Cl2N4O5S2 and a molecular weight of 655.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
• PubChem CID: 156849462
• Molecular Formula: C29H36Cl2N4O5S2
• Molecular Weight: 655.67 g/mol
• Exact Mass: 654.15
• IUPAC Name: tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)Cc1sc(N(CCS(=O)(=O)NC(=O)CNC(=O)OC(C)(C)C)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H36Cl2N4O5S2/c1-19(2)15-24-26(21-11-12-22(30)23(31)16-21)33-27(41-24)35(18-20-9-7-6-8-10-20)13-14-42(38,39)34-25(36)17-32-28(37)40-29(3,4)5/h6-12,16,19H,13-15,17-18H2,1-5H3,(H,32,37)(H,34,36)
• InChIKey: YUFQLABDPFUIKY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate (CID 156849462) is tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate is CC(C)Cc1sc(N(CCS(=O)(=O)NC(=O)CNC(=O)OC(C)(C)C)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate?

The InChIKey is YUFQLABDPFUIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O5S2/c1-19(2)15-24-26(21-11-12-22(30)23(31)16-21)33-27(41-24)35(18-20-9-7-6-8-10-20)13-14-42(38,39)34-25(36)17-32-28(37)40-29(3,4)5/h6-12,16,19H,13-15,17-18H2,1-5H3,(H,32,37)(H,34,36).

What are the key properties of tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate has a molecular weight of 655.67 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethylsulfonylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 156849462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).