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

C35H52N4O6 — CID 18066349

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

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066349) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066349
• Molecular Formula: C35H52N4O6
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.39
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
• InChI: InChI=1S/C35H52N4O6/c1-8-9-10-11-12-13-23-39(33(42)28(21-22-29(36)40)38-34(43)45-35(4,5)6)31(30-24(2)15-14-16-25(30)3)32(41)37-26-17-19-27(44-7)20-18-26/h14-20,28,31H,8-13,21-23H2,1-7H3,(H2,36,40)(H,37,41)(H,38,43)
• InChIKey: WKLIABUBSRRITI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066349) is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C.

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

The InChIKey is WKLIABUBSRRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-8-9-10-11-12-13-23-39(33(42)28(21-22-29(36)40)38-34(43)45-35(4,5)6)31(30-24(2)15-14-16-25(30)3)32(41)37-26-17-19-27(44-7)20-18-26/h14-20,28,31H,8-13,21-23H2,1-7H3,(H2,36,40)(H,37,41)(H,38,43).

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

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 624.82 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).