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

C29H41N3O5S — CID 18030285

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

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030285) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030285
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
• InChI: InChI=1S/C29H41N3O5S/c1-8-20(3)32(27(35)24(17-18-38-7)31-28(36)37-29(4,5)6)25(21-13-15-22(33)16-14-21)26(34)30-23-12-10-9-11-19(23)2/h9-16,20,24-25,33H,8,17-18H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: ORVADJCCZBPNOE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030285) is tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCC(C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1.

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

The InChIKey is ORVADJCCZBPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-8-20(3)32(27(35)24(17-18-38-7)31-28(36)37-29(4,5)6)25(21-13-15-22(33)16-14-21)26(34)30-23-12-10-9-11-19(23)2/h9-16,20,24-25,33H,8,17-18H2,1-7H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).