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

C34H50N4O5 — CID 18065985

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

tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065985) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065985
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C34H50N4O5/c1-8-9-10-11-14-19-38(32(41)28(17-18-29(35)39)37-33(42)43-34(5,6)7)30(26-21-23(2)20-24(3)22-26)31(40)36-27-16-13-12-15-25(27)4/h12-13,15-16,20-22,28,30H,8-11,14,17-19H2,1-7H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: YWTAECHMFRAXQK-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065985) is tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

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

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

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

The InChIKey is YWTAECHMFRAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-8-9-10-11-14-19-38(32(41)28(17-18-29(35)39)37-33(42)43-34(5,6)7)30(26-21-23(2)20-24(3)22-26)31(40)36-27-16-13-12-15-25(27)4/h12-13,15-16,20-22,28,30H,8-11,14,17-19H2,1-7H3,(H2,35,39)(H,36,40)(H,37,42).

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

tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 594.80 g/mol, XLogP of 6.25, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).