tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H40ClN3O5 — CID 18040922

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040922) has the molecular formula C30H40ClN3O5 and a molecular weight of 558.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040922
• Molecular Formula: C30H40ClN3O5
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.27
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1O
• InChI: InChI=1S/C30H40ClN3O5/c1-16(2)23(33-29(38)39-30(6,7)8)28(37)34(22-15-19(22)5)25(20-13-9-12-18(4)26(20)35)27(36)32-24-17(3)11-10-14-21(24)31/h9-14,16,19,22-23,25,35H,15H2,1-8H3,(H,32,36)(H,33,38)
• InChIKey: JSKOSLJMXNFILK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040922) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JSKOSLJMXNFILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O5/c1-16(2)23(33-29(38)39-30(6,7)8)28(37)34(22-15-19(22)5)25(20-13-9-12-18(4)26(20)35)27(36)32-24-17(3)11-10-14-21(24)31/h9-14,16,19,22-23,25,35H,15H2,1-8H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 558.12 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).