tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C36H55N3O5 — CID 18026434

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026434) has the molecular formula C36H55N3O5 and a molecular weight of 609.85 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026434
• Molecular Formula: C36H55N3O5
• Molecular Weight: 609.85 g/mol
• Exact Mass: 609.41
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C36H55N3O5/c1-10-12-13-14-15-16-23-39(34(41)31(25(3)11-2)38-35(42)44-36(6,7)8)32(28-18-17-26(4)27(5)24-28)33(40)37-29-19-21-30(43-9)22-20-29/h17-22,24-25,31-32H,10-16,23H2,1-9H3,(H,37,40)(H,38,42)
• InChIKey: KDQPYNSRZXYSIC-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.85
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
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-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026434) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KDQPYNSRZXYSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O5/c1-10-12-13-14-15-16-23-39(34(41)31(25(3)11-2)38-35(42)44-36(6,7)8)32(28-18-17-26(4)27(5)24-28)33(40)37-29-19-21-30(43-9)22-20-29/h17-22,24-25,31-32H,10-16,23H2,1-9H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 609.85 g/mol, XLogP of 8.12, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).