tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate

C28H47N3O4 — CID 18024803

About tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18024803) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024803
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)C)c1ccccc1C
• InChI: InChI=1S/C28H47N3O4/c1-10-12-15-18-31(24(25(32)29-19(3)4)22-17-14-13-16-21(22)6)26(33)23(20(5)11-2)30-27(34)35-28(7,8)9/h13-14,16-17,19-20,23-24H,10-12,15,18H2,1-9H3,(H,29,32)(H,30,34)
• InChIKey: VVIGEGYKRQNUKU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.52
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-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate (CID 18024803) is tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate is CCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)C)c1ccccc1C.

What is the InChIKey of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is VVIGEGYKRQNUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-10-12-15-18-31(24(25(32)29-19(3)4)22-17-14-13-16-21(22)6)26(33)23(20(5)11-2)30-27(34)35-28(7,8)9/h13-14,16-17,19-20,23-24H,10-12,15,18H2,1-9H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 489.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).