tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate

C26H40N4O6 — CID 18062289

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062289) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062289
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2)c1O
• InChI: InChI=1S/C26H40N4O6/c1-15-9-8-10-17(21(15)32)20(22(33)29-25(2,3)4)30(16-11-12-16)23(34)18(13-14-19(27)31)28-24(35)36-26(5,6)7/h8-10,16,18,20,32H,11-14H2,1-7H3,(H2,27,31)(H,28,35)(H,29,33)
• InChIKey: RSMRMERDEGMJHS-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062289) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is RSMRMERDEGMJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-15-9-8-10-17(21(15)32)20(22(33)29-25(2,3)4)30(16-11-12-16)23(34)18(13-14-19(27)31)28-24(35)36-26(5,6)7/h8-10,16,18,20,32H,11-14H2,1-7H3,(H2,27,31)(H,28,35)(H,29,33).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).