tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate

C27H32ClN5O6 — CID 18050327

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050327) has the molecular formula C27H32ClN5O6 and a molecular weight of 558.04 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050327
• Molecular Formula: C27H32ClN5O6
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1O
• InChI: InChI=1S/C27H32ClN5O6/c1-15-8-7-11-18(28)21(15)32-24(36)22(17-10-6-9-16(2)23(17)35)33(13-12-29)25(37)19(14-20(30)34)31-26(38)39-27(3,4)5/h6-11,19,22,35H,13-14H2,1-5H3,(H2,30,34)(H,31,38)(H,32,36)
• InChIKey: CWMRTSHMVXBKCZ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 174.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050327) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-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-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1O.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is CWMRTSHMVXBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O6/c1-15-8-7-11-18(28)21(15)32-24(36)22(17-10-6-9-16(2)23(17)35)33(13-12-29)25(37)19(14-20(30)34)31-26(38)39-27(3,4)5/h6-11,19,22,35H,13-14H2,1-5H3,(H2,30,34)(H,31,38)(H,32,36).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 558.04 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).