tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C38H53N3O4 — CID 18043546

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043546) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043546
• Molecular Formula: C38H53N3O4
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.40
• IUPAC Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C38H53N3O4/c1-9-10-11-12-13-16-24-41(36(43)33(26(2)3)40-37(44)45-38(6,7)8)34(32-27(4)18-17-19-28(32)5)35(42)39-31-23-22-29-20-14-15-21-30(29)25-31/h14-15,17-23,25-26,33-34H,9-13,16,24H2,1-8H3,(H,39,42)(H,40,44)
• InChIKey: XNZNISQCJKDEEL-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	8.87
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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043546) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XNZNISQCJKDEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-9-10-11-12-13-16-24-41(36(43)33(26(2)3)40-37(44)45-38(6,7)8)34(32-27(4)18-17-19-28(32)5)35(42)39-31-23-22-29-20-14-15-21-30(29)25-31/h14-15,17-23,25-26,33-34H,9-13,16,24H2,1-8H3,(H,39,42)(H,40,44).

What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 615.86 g/mol, XLogP of 8.87, 14 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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).