tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H32ClN3O5S — CID 18056702

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056702) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056702
• Molecular Formula: C25H32ClN3O5S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.18
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32ClN3O5S/c1-16-9-8-12-18(26)20(16)28-22(31)21(17-10-6-5-7-11-17)29(13-14-30)23(32)19(15-35)27-24(33)34-25(2,3)4/h5-12,19,21,30,35H,13-15H2,1-4H3,(H,27,33)(H,28,31)
• InChIKey: RZSQGKKVLPIDOP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056702) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is RZSQGKKVLPIDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c1-16-9-8-12-18(26)20(16)28-22(31)21(17-10-6-5-7-11-17)29(13-14-30)23(32)19(15-35)27-24(33)34-25(2,3)4/h5-12,19,21,30,35H,13-15H2,1-4H3,(H,27,33)(H,28,31).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 522.07 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).