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

C31H53N3O4 — CID 18048908

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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048908) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048908
• Molecular Formula: C31H53N3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.40
• IUPAC Name: tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C31H53N3O4/c1-11-12-13-14-15-18-34(29(36)26(19-21(2)3)33-30(37)38-31(8,9)10)27(28(35)32-22(4)5)25-17-16-23(6)20-24(25)7/h16-17,20-22,26-27H,11-15,18-19H2,1-10H3,(H,32,35)(H,33,37)
• InChIKey: NUOMCJUTQCBRTK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.61
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-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048908) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C.

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

The InChIKey is NUOMCJUTQCBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-11-12-13-14-15-18-34(29(36)26(19-21(2)3)33-30(37)38-31(8,9)10)27(28(35)32-22(4)5)25-17-16-23(6)20-24(25)7/h16-17,20-22,26-27H,11-15,18-19H2,1-10H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.61, 14 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-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).