tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C36H49N3O4 — CID 18014971

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014971) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014971
• Molecular Formula: C36H49N3O4
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.37
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C36H49N3O4/c1-8-9-10-11-12-15-20-39(34(41)27(4)37-35(42)43-36(5,6)7)32(30-22-25(2)21-26(3)23-30)33(40)38-31-19-18-28-16-13-14-17-29(28)24-31/h13-14,16-19,21-24,27,32H,8-12,15,20H2,1-7H3,(H,37,42)(H,38,40)
• InChIKey: YNWIDLRSFMCFRS-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18014971) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YNWIDLRSFMCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-8-9-10-11-12-15-20-39(34(41)27(4)37-35(42)43-36(5,6)7)32(30-22-25(2)21-26(3)23-30)33(40)38-31-19-18-28-16-13-14-17-29(28)24-31/h13-14,16-19,21-24,27,32H,8-12,15,20H2,1-7H3,(H,37,42)(H,38,40).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 587.81 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).