tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate

C26H41N3O4 — CID 18021983

About tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18021983) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021983
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C26H41N3O4/c1-10-16-29(22(23(30)27-17(3)4)20-14-12-18(5)13-15-20)24(31)21(19(6)11-2)28-25(32)33-26(7,8)9/h10,12-15,17,19,21-22H,1,11,16H2,2-9H3,(H,27,30)(H,28,32)
• InChIKey: VRWAQWYQOVENID-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate (CID 18021983) is tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)C)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is VRWAQWYQOVENID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-10-16-29(22(23(30)27-17(3)4)20-14-12-18(5)13-15-20)24(31)21(19(6)11-2)28-25(32)33-26(7,8)9/h10,12-15,17,19,21-22H,1,11,16H2,2-9H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 4.51, 10 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-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).