tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C39H55N3O4 — CID 18049261

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18049261) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18049261
• Molecular Formula: C39H55N3O4
• Molecular Weight: 629.89 g/mol
• Exact Mass: 629.42
• IUPAC Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C
• InChI: InChI=1S/C39H55N3O4/c1-9-10-11-12-13-16-23-42(37(44)34(24-27(2)3)41-38(45)46-39(6,7)8)35(33-25-28(4)19-20-29(33)5)36(43)40-32-22-21-30-17-14-15-18-31(30)26-32/h14-15,17-22,25-27,34-35H,9-13,16,23-24H2,1-8H3,(H,40,43)(H,41,45)
• InChIKey: LNHZLPOYCQKLKK-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	9.26
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-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18049261) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is LNHZLPOYCQKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-9-10-11-12-13-16-23-42(37(44)34(24-27(2)3)41-38(45)46-39(6,7)8)35(33-25-28(4)19-20-29(33)5)36(43)40-32-22-21-30-17-14-15-18-31(30)26-32/h14-15,17-22,25-27,34-35H,9-13,16,23-24H2,1-8H3,(H,40,43)(H,41,45).

What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 629.89 g/mol, XLogP of 9.26, 15 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-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18049261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).