tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C35H52N4O5 — CID 18066048

About tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066048) has the molecular formula C35H52N4O5 and a molecular weight of 608.82 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066048
• Molecular Formula: C35H52N4O5
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.39
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C35H52N4O5/c1-9-10-11-12-13-21-39(33(42)28(19-20-29(36)40)37-34(43)44-35(6,7)8)31(27-18-17-23(2)26(5)22-27)32(41)38-30-24(3)15-14-16-25(30)4/h14-18,22,28,31H,9-13,19-21H2,1-8H3,(H2,36,40)(H,37,43)(H,38,41)
• InChIKey: MCJXKBIKCLHBIT-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066048) is tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is MCJXKBIKCLHBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O5/c1-9-10-11-12-13-21-39(33(42)28(19-20-29(36)40)37-34(43)44-35(6,7)8)31(27-18-17-23(2)26(5)22-27)32(41)38-30-24(3)15-14-16-25(30)4/h14-18,22,28,31H,9-13,19-21H2,1-8H3,(H2,36,40)(H,37,43)(H,38,41).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 608.82 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).