tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H47N3O4S — CID 18029845

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

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029845) has the molecular formula C28H47N3O4S and a molecular weight of 521.77 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029845
• Molecular Formula: C28H47N3O4S
• Molecular Weight: 521.77 g/mol
• Exact Mass: 521.33
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H47N3O4S/c1-11-12-16-29-24(32)23(21-14-13-19(2)20(3)18-21)31(27(4,5)6)25(33)22(15-17-36-10)30-26(34)35-28(7,8)9/h13-14,18,22-23H,11-12,15-17H2,1-10H3,(H,29,32)(H,30,34)
• InChIKey: WRDQMBJHYBLRMN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.77
LogP ≤ 5	5.53
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-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029845) is tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is WRDQMBJHYBLRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4S/c1-11-12-16-29-24(32)23(21-14-13-19(2)20(3)18-21)31(27(4,5)6)25(33)22(15-17-36-10)30-26(34)35-28(7,8)9/h13-14,18,22-23H,11-12,15-17H2,1-10H3,(H,29,32)(H,30,34).

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

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.77 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).