tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C37H51N3O4 — CID 18043186

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

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043186) has the molecular formula C37H51N3O4 and a molecular weight of 601.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043186
• Molecular Formula: C37H51N3O4
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.39
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C37H51N3O4/c1-9-10-11-12-15-20-40(35(42)32(25(2)3)39-36(43)44-37(6,7)8)33(30-22-26(4)21-27(5)23-30)34(41)38-31-19-18-28-16-13-14-17-29(28)24-31/h13-14,16-19,21-25,32-33H,9-12,15,20H2,1-8H3,(H,38,41)(H,39,43)
• InChIKey: FBHVYIVWQYMJDZ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	8.48
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]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043186) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)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]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FBHVYIVWQYMJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O4/c1-9-10-11-12-15-20-40(35(42)32(25(2)3)39-36(43)44-37(6,7)8)33(30-22-26(4)21-27(5)23-30)34(41)38-31-19-18-28-16-13-14-17-29(28)24-31/h13-14,16-19,21-25,32-33H,9-12,15,20H2,1-8H3,(H,38,41)(H,39,43).

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

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 601.83 g/mol, XLogP of 8.48, 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]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).