tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H38ClN3O5S — CID 18029072

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029072) has the molecular formula C29H38ClN3O5S and a molecular weight of 576.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029072
• Molecular Formula: C29H38ClN3O5S
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.22
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
• InChI: InChI=1S/C29H38ClN3O5S/c1-18-10-8-14-21(30)24(18)32-26(35)25(20-13-6-7-15-23(20)34)33(19-11-9-12-19)27(36)22(16-17-39-5)31-28(37)38-29(2,3)4/h6-8,10,13-15,19,22,25,34H,9,11-12,16-17H2,1-5H3,(H,31,37)(H,32,35)
• InChIKey: LUADRLKEWPMXEV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029072) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LUADRLKEWPMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O5S/c1-18-10-8-14-21(30)24(18)32-26(35)25(20-13-6-7-15-23(20)34)33(19-11-9-12-19)27(36)22(16-17-39-5)31-28(37)38-29(2,3)4/h6-8,10,13-15,19,22,25,34H,9,11-12,16-17H2,1-5H3,(H,31,37)(H,32,35).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 576.16 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).