tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

C30H50N4O5 — CID 18054057

About tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054057) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054057
• Molecular Formula: C30H50N4O5
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.38
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1C
• InChI: InChI=1S/C30H50N4O5/c1-8-10-12-14-19-34(28(37)24(20-25(31)35)33-29(38)39-30(5,6)7)26(27(36)32-18-13-11-9-2)23-17-15-16-21(3)22(23)4/h15-17,24,26H,8-14,18-20H2,1-7H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: GPDVJXHMTMCKLP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.83
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-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054057) is tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is GPDVJXHMTMCKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-8-10-12-14-19-34(28(37)24(20-25(31)35)33-29(38)39-30(5,6)7)26(27(36)32-18-13-11-9-2)23-17-15-16-21(3)22(23)4/h15-17,24,26H,8-14,18-20H2,1-7H3,(H2,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 546.75 g/mol, XLogP of 4.83, 16 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-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).