tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate

C31H35BrN4O6 — CID 70259552

About tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 70259552) has the molecular formula C31H35BrN4O6 and a molecular weight of 639.55 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 70259552
• Molecular Formula: C31H35BrN4O6
• Molecular Weight: 639.55 g/mol
• Exact Mass: 638.17
• IUPAC Name: tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate
• SMILES: CN(C(=O)COc1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)OC(C)(C)C)c1cccc(Br)c1
• InChI: InChI=1S/C31H35BrN4O6/c1-31(2,3)42-30(40)33-19-27(37)36(20-28(38)34(4)23-13-7-6-8-14-23)25-16-9-10-17-26(25)41-21-29(39)35(5)24-15-11-12-22(32)18-24/h6-18H,19-21H2,1-5H3,(H,33,40)
• InChIKey: XNBFVBWLVSQHGE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate (CID 70259552) is tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate is CN(C(=O)COc1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)OC(C)(C)C)c1cccc(Br)c1.

What is the InChIKey of tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is XNBFVBWLVSQHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O6/c1-31(2,3)42-30(40)33-19-27(37)36(20-28(38)34(4)23-13-7-6-8-14-23)25-16-9-10-17-26(25)41-21-29(39)35(5)24-15-11-12-22(32)18-24/h6-18H,19-21H2,1-5H3,(H,33,40).

What are the key properties of tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 639.55 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-(3-bromo-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70259552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).