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

C29H40ClN3O5S — CID 18029927

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029927) has the molecular formula C29H40ClN3O5S and a molecular weight of 578.18 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029927
• Molecular Formula: C29H40ClN3O5S
• Molecular Weight: 578.18 g/mol
• Exact Mass: 577.24
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
• InChI: InChI=1S/C29H40ClN3O5S/c1-7-8-17-33(27(36)22(16-18-39-6)31-28(37)38-29(3,4)5)25(20-13-9-10-15-23(20)34)26(35)32-24-19(2)12-11-14-21(24)30/h9-15,22,25,34H,7-8,16-18H2,1-6H3,(H,31,37)(H,32,35)
• InChIKey: SYROBGODZYGTDU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.18
LogP ≤ 5	6.31
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-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029927) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is SYROBGODZYGTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O5S/c1-7-8-17-33(27(36)22(16-18-39-6)31-28(37)38-29(3,4)5)25(20-13-9-10-15-23(20)34)26(35)32-24-19(2)12-11-14-21(24)30/h9-15,22,25,34H,7-8,16-18H2,1-6H3,(H,31,37)(H,32,35).

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 578.18 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).