tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C25H31ClN4O6 — CID 18049307

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049307) has the molecular formula C25H31ClN4O6 and a molecular weight of 519.00 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18049307
• Molecular Formula: C25H31ClN4O6
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.19
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(Cl)c1NC(=O)C(c1ccccc1O)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31ClN4O6/c1-14-9-8-11-16(26)20(14)29-22(33)21(15-10-6-7-12-18(15)31)30(5)23(34)17(13-19(27)32)28-24(35)36-25(2,3)4/h6-12,17,21,31H,13H2,1-5H3,(H2,27,32)(H,28,35)(H,29,33)
• InChIKey: HCRPGNAZZDSVKQ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049307) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccccc1O)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is HCRPGNAZZDSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O6/c1-14-9-8-11-16(26)20(14)29-22(33)21(15-10-6-7-12-18(15)31)30(5)23(34)17(13-19(27)32)28-24(35)36-25(2,3)4/h6-12,17,21,31H,13H2,1-5H3,(H2,27,32)(H,28,35)(H,29,33).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 519.00 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).