tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C36H47N3O5 — CID 18211626

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211626) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211626
• Molecular Formula: C36H47N3O5
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.35
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CCC(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H47N3O5/c1-25(2)17-18-26(3)39(32(29-15-11-8-12-16-29)33(41)37-24-28-13-9-7-10-14-28)34(42)31(38-35(43)44-36(4,5)6)23-27-19-21-30(40)22-20-27/h7-16,19-22,25-26,31-32,40H,17-18,23-24H2,1-6H3,(H,37,41)(H,38,43)
• InChIKey: KHVVOAHGDREUHT-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211626) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)CCC(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is KHVVOAHGDREUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O5/c1-25(2)17-18-26(3)39(32(29-15-11-8-12-16-29)33(41)37-24-28-13-9-7-10-14-28)34(42)31(38-35(43)44-36(4,5)6)23-27-19-21-30(40)22-20-27/h7-16,19-22,25-26,31-32,40H,17-18,23-24H2,1-6H3,(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 601.79 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).