tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C29H48N4O5 — CID 18054368

About tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054368) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054368
• Molecular Formula: C29H48N4O5
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C29H48N4O5/c1-17(2)14-15-21(7)33(27(36)22(16-23(30)34)32-28(37)38-29(8,9)10)25(26(35)31-18(3)4)24-19(5)12-11-13-20(24)6/h11-13,17-18,21-22,25H,14-16H2,1-10H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: KEJZNNIJZWFUAD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.29
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-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054368) is tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NC(C)C)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-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is KEJZNNIJZWFUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-17(2)14-15-21(7)33(27(36)22(16-23(30)34)32-28(37)38-29(8,9)10)25(26(35)31-18(3)4)24-19(5)12-11-13-20(24)6/h11-13,17-18,21-22,25H,14-16H2,1-10H3,(H2,30,34)(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 4.29, 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-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).