tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C34H51N3O5S — CID 18031789

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031789) has the molecular formula C34H51N3O5S and a molecular weight of 613.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031789
• Molecular Formula: C34H51N3O5S
• Molecular Weight: 613.87 g/mol
• Exact Mass: 613.35
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C34H51N3O5S/c1-9-10-11-12-13-19-37(32(39)29(18-20-43-8)36-33(40)42-34(4,5)6)30(26-22-24(2)21-25(3)23-26)31(38)35-27-14-16-28(41-7)17-15-27/h14-17,21-23,29-30H,9-13,18-20H2,1-8H3,(H,35,38)(H,36,40)
• InChIKey: NGVGFOIQLGHCDE-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.87
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031789) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NGVGFOIQLGHCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O5S/c1-9-10-11-12-13-19-37(32(39)29(18-20-43-8)36-33(40)42-34(4,5)6)30(26-22-24(2)21-25(3)23-26)31(38)35-27-14-16-28(41-7)17-15-27/h14-17,21-23,29-30H,9-13,18-20H2,1-8H3,(H,35,38)(H,36,40).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 613.87 g/mol, XLogP of 7.44, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).