tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C31H44N4O5 — CID 18054135

About tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054135) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054135
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C31H44N4O5/c1-20(2)17-18-22(4)35(29(38)25(19-26(32)36)34-30(39)40-31(5,6)7)27(23-14-9-8-10-15-23)28(37)33-24-16-12-11-13-21(24)3/h8-16,20,22,25,27H,17-19H2,1-7H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: YEKQTKZYHIIIKE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054135) is tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is YEKQTKZYHIIIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-20(2)17-18-22(4)35(29(38)25(19-26(32)36)34-30(39)40-31(5,6)7)27(23-14-9-8-10-15-23)28(37)33-24-16-12-11-13-21(24)3/h8-16,20,22,25,27H,17-19H2,1-7H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 552.72 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).