tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

C25H41N3O4 — CID 18018552

About tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018552) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18018552
• Molecular Formula: C25H41N3O4
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.31
• IUPAC Name: tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(C)c1)N(CCCC)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H41N3O4/c1-7-9-11-15-26-23(30)22(20-14-12-13-19(3)17-20)28(16-10-8-2)21(29)18-27-24(31)32-25(4,5)6/h12-14,17,22H,7-11,15-16,18H2,1-6H3,(H,26,30)(H,27,31)
• InChIKey: CTMKEJLSODBCAX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	4.50
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-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18018552) is tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1)N(CCCC)C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is CTMKEJLSODBCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-7-9-11-15-26-23(30)22(20-14-12-13-19(3)17-20)28(16-10-8-2)21(29)18-27-24(31)32-25(4,5)6/h12-14,17,22H,7-11,15-16,18H2,1-6H3,(H,26,30)(H,27,31).

What are the key properties of tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).