tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C26H43N3O4S — CID 18028540

About tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028540) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028540
• Molecular Formula: C26H43N3O4S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.30
• IUPAC Name: tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)cc1)N(CCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43N3O4S/c1-8-10-16-27-23(30)22(20-13-11-19(3)12-14-20)29(17-9-2)24(31)21(15-18-34-7)28-25(32)33-26(4,5)6/h11-14,21-22H,8-10,15-18H2,1-7H3,(H,27,30)(H,28,32)
• InChIKey: FFBLQAMEWIWUIP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028540) is tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)cc1)N(CCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FFBLQAMEWIWUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-8-10-16-27-23(30)22(20-13-11-19(3)12-14-20)29(17-9-2)24(31)21(15-18-34-7)28-25(32)33-26(4,5)6/h11-14,21-22H,8-10,15-18H2,1-7H3,(H,27,30)(H,28,32).

What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).