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

C29H49N3O4 — CID 18041217

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

tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18041217) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18041217
• Molecular Formula: C29H49N3O4
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.37
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C29H49N3O4/c1-12-13-14-17-30-25(33)24(22-16-15-20(4)18-21(22)5)32(28(6,7)8)26(34)23(19(2)3)31-27(35)36-29(9,10)11/h15-16,18-19,23-24H,12-14,17H2,1-11H3,(H,30,33)(H,31,35)
• InChIKey: HVISWJPVAHMJBU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	5.83
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-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18041217) is tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)(C)C.

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

The InChIKey is HVISWJPVAHMJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-12-13-14-17-30-25(33)24(22-16-15-20(4)18-21(22)5)32(28(6,7)8)26(34)23(19(2)3)31-27(35)36-29(9,10)11/h15-16,18-19,23-24H,12-14,17H2,1-11H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.73 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18041217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).