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

C33H40ClN3O4 — CID 18215619

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

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215619) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215619
• Molecular Formula: C33H40ClN3O4
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C33H40ClN3O4/c1-22-15-14-20-25(34)27(22)36-29(38)28(24-18-12-9-13-19-24)37(32(2,3)4)30(39)26(21-23-16-10-8-11-17-23)35-31(40)41-33(5,6)7/h8-20,26,28H,21H2,1-7H3,(H,35,40)(H,36,38)
• InChIKey: HTMZKVHLJZCFJF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215619) is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccccc1)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is HTMZKVHLJZCFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c1-22-15-14-20-25(34)27(22)36-29(38)28(24-18-12-9-13-19-24)37(32(2,3)4)30(39)26(21-23-16-10-8-11-17-23)35-31(40)41-33(5,6)7/h8-20,26,28H,21H2,1-7H3,(H,35,40)(H,36,38).

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

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 578.15 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).