tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C38H51N3O4 — CID 18217777

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18217777) has the molecular formula C38H51N3O4 and a molecular weight of 613.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18217777
• Molecular Formula: C38H51N3O4
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.39
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C38H51N3O4/c1-8-9-10-11-17-22-41(36(43)33(26-30-19-13-12-14-20-30)40-37(44)45-38(5,6)7)34(31-24-27(2)23-28(3)25-31)35(42)39-32-21-16-15-18-29(32)4/h12-16,18-21,23-25,33-34H,8-11,17,22,26H2,1-7H3,(H,39,42)(H,40,44)
• InChIKey: TUMFLFHYWWKUIT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	8.23
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-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18217777) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is TUMFLFHYWWKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O4/c1-8-9-10-11-17-22-41(36(43)33(26-30-19-13-12-14-20-30)40-37(44)45-38(5,6)7)34(31-24-27(2)23-28(3)25-31)35(42)39-32-21-16-15-18-29(32)4/h12-16,18-21,23-25,33-34H,8-11,17,22,26H2,1-7H3,(H,39,42)(H,40,44).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 613.84 g/mol, XLogP of 8.23, 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-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18217777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).