tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43N3O4 — CID 18039189

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039189) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039189
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C27H43N3O4/c1-12-13-30(24(32)21(17(2)3)28-25(33)34-27(9,10)11)22(23(31)29-26(6,7)8)20-15-18(4)14-19(5)16-20/h12,14-17,21-22H,1,13H2,2-11H3,(H,28,33)(H,29,31)
• InChIKey: YQGMDBRZRGFFOG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	4.82
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-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039189) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YQGMDBRZRGFFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-12-13-30(24(32)21(17(2)3)28-25(33)34-27(9,10)11)22(23(31)29-26(6,7)8)20-15-18(4)14-19(5)16-20/h12,14-17,21-22H,1,13H2,2-11H3,(H,28,33)(H,29,31).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).