tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C39H53N3O5 — CID 18218066

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18218066) has the molecular formula C39H53N3O5 and a molecular weight of 643.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18218066
• Molecular Formula: C39H53N3O5
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.40
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C39H53N3O5/c1-8-9-10-11-12-16-23-42(37(44)34(27-30-17-14-13-15-18-30)41-38(45)47-39(4,5)6)35(31-25-28(2)24-29(3)26-31)36(43)40-32-19-21-33(46-7)22-20-32/h13-15,17-22,24-26,34-35H,8-12,16,23,27H2,1-7H3,(H,40,43)(H,41,45)
• InChIKey: LLWSVTKZEZTNSE-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.87
LogP ≤ 5	8.32
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-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18218066) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is LLWSVTKZEZTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O5/c1-8-9-10-11-12-16-23-42(37(44)34(27-30-17-14-13-15-18-30)41-38(45)47-39(4,5)6)35(31-25-28(2)24-29(3)26-31)36(43)40-32-19-21-33(46-7)22-20-32/h13-15,17-22,24-26,34-35H,8-12,16,23,27H2,1-7H3,(H,40,43)(H,41,45).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 643.87 g/mol, XLogP of 8.32, 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-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18218066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).