tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

C36H48N4O5 — CID 18054631

About tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054631) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054631
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1C
• InChI: InChI=1S/C36H48N4O5/c1-7-8-9-10-13-21-40(34(43)30(23-31(37)41)39-35(44)45-36(4,5)6)32(29-18-14-15-24(2)25(29)3)33(42)38-28-20-19-26-16-11-12-17-27(26)22-28/h11-12,14-20,22,30,32H,7-10,13,21,23H2,1-6H3,(H2,37,41)(H,38,42)(H,39,44)
• InChIKey: HMXJHMFPZTWOKF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
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-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054631) is tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is HMXJHMFPZTWOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-7-8-9-10-13-21-40(34(43)30(23-31(37)41)39-35(44)45-36(4,5)6)32(29-18-14-15-24(2)25(29)3)33(42)38-28-20-19-26-16-11-12-17-27(26)22-28/h11-12,14-20,22,30,32H,7-10,13,21,23H2,1-6H3,(H2,37,41)(H,38,42)(H,39,44).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 616.80 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).