tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H43N3O6S — CID 18028468

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028468) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028468
• Molecular Formula: C27H43N3O6S
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.29
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C27H43N3O6S/c1-18-17-19(11-12-22(18)32)23(24(33)28-20-9-7-6-8-10-20)30(14-15-31)25(34)21(13-16-37-5)29-26(35)36-27(2,3)4/h11-12,17,20-21,23,31-32H,6-10,13-16H2,1-5H3,(H,28,33)(H,29,35)
• InChIKey: IZQWYWYKXWRNGP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028468) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC1CCCCC1)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IZQWYWYKXWRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-18-17-19(11-12-22(18)32)23(24(33)28-20-9-7-6-8-10-20)30(14-15-31)25(34)21(13-16-37-5)29-26(35)36-27(2,3)4/h11-12,17,20-21,23,31-32H,6-10,13-16H2,1-5H3,(H,28,33)(H,29,35).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 537.72 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).