tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H46ClN3O4 — CID 18043022

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043022) has the molecular formula C32H46ClN3O4 and a molecular weight of 572.19 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043022
• Molecular Formula: C32H46ClN3O4
• Molecular Weight: 572.19 g/mol
• Exact Mass: 571.32
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C32H46ClN3O4/c1-8-9-10-11-15-21-36(30(38)26(22(2)3)35-31(39)40-32(5,6)7)28(24-18-13-12-14-19-24)29(37)34-27-23(4)17-16-20-25(27)33/h12-14,16-20,22,26,28H,8-11,15,21H2,1-7H3,(H,34,37)(H,35,39)
• InChIKey: LMSIBEATMRNWBU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.19
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043022) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1.

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

The InChIKey is LMSIBEATMRNWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O4/c1-8-9-10-11-15-21-36(30(38)26(22(2)3)35-31(39)40-32(5,6)7)28(24-18-13-12-14-19-24)29(37)34-27-23(4)17-16-20-25(27)33/h12-14,16-20,22,26,28H,8-11,15,21H2,1-7H3,(H,34,37)(H,35,39).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 572.19 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 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]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).