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

C34H42ClN3O4 — CID 18215649

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

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215649) has the molecular formula C34H42ClN3O4 and a molecular weight of 592.18 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215649
• Molecular Formula: C34H42ClN3O4
• Molecular Weight: 592.18 g/mol
• Exact Mass: 591.29
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H42ClN3O4/c1-22-15-12-13-19-25(22)29(30(39)37-28-23(2)16-14-20-26(28)35)38(33(3,4)5)31(40)27(21-24-17-10-9-11-18-24)36-32(41)42-34(6,7)8/h9-20,27,29H,21H2,1-8H3,(H,36,41)(H,37,39)
• InChIKey: HVRYVNAOXCWWLZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.18
LogP ≤ 5	7.40
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)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215649) is tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]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)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)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)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is HVRYVNAOXCWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O4/c1-22-15-12-13-19-25(22)29(30(39)37-28-23(2)16-14-20-26(28)35)38(33(3,4)5)31(40)27(21-24-17-10-9-11-18-24)36-32(41)42-34(6,7)8/h9-20,27,29H,21H2,1-8H3,(H,36,41)(H,37,39).

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

tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 592.18 g/mol, XLogP of 7.40, 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)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).