tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C29H41N3O5 — CID 18020024

About tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18020024) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18020024
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
• SMILES: CC(C)CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(O)cc1
• InChI: InChI=1S/C29H41N3O5/c1-20(2)12-13-21(3)32(25(34)19-31-28(36)37-29(4,5)6)26(23-14-16-24(33)17-15-23)27(35)30-18-22-10-8-7-9-11-22/h7-11,14-17,20-21,26,33H,12-13,18-19H2,1-6H3,(H,30,35)(H,31,36)
• InChIKey: JQFHOQHHLDELJP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18020024) is tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is CC(C)CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The InChIKey is JQFHOQHHLDELJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-20(2)12-13-21(3)32(25(34)19-31-28(36)37-29(4,5)6)26(23-14-16-24(33)17-15-23)27(35)30-18-22-10-8-7-9-11-22/h7-11,14-17,20-21,26,33H,12-13,18-19H2,1-6H3,(H,30,35)(H,31,36).

What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).