tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C34H59N3O4 — CID 18026426

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026426) has the molecular formula C34H59N3O4 and a molecular weight of 573.86 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026426
• Molecular Formula: C34H59N3O4
• Molecular Weight: 573.86 g/mol
• Exact Mass: 573.45
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)CCC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C34H59N3O4/c1-11-14-15-16-17-18-22-37(32(39)29(24(4)13-3)36-33(40)41-34(8,9)10)30(31(38)35-27(7)19-12-2)28-21-20-25(5)26(6)23-28/h20-21,23-24,27,29-30H,11-19,22H2,1-10H3,(H,35,38)(H,36,40)
• InChIKey: PXMDTBZEFQBBNL-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	7.78
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-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026426) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)CCC)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PXMDTBZEFQBBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O4/c1-11-14-15-16-17-18-22-37(32(39)29(24(4)13-3)36-33(40)41-34(8,9)10)30(31(38)35-27(7)19-12-2)28-21-20-25(5)26(6)23-28/h20-21,23-24,27,29-30H,11-19,22H2,1-10H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 573.86 g/mol, XLogP of 7.78, 17 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-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).