tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H49N3O4S — CID 18029846

About tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029846) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029846
• Molecular Formula: C29H49N3O4S
• Molecular Weight: 535.80 g/mol
• Exact Mass: 535.34
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=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/C29H49N3O4S/c1-12-13-21(4)30-25(33)24(22-15-14-19(2)20(3)18-22)32(28(5,6)7)26(34)23(16-17-37-11)31-27(35)36-29(8,9)10/h14-15,18,21,23-24H,12-13,16-17H2,1-11H3,(H,30,33)(H,31,35)
• InChIKey: MLCVIEBYBPTKKS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029846) is tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=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-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MLCVIEBYBPTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4S/c1-12-13-21(4)30-25(33)24(22-15-14-19(2)20(3)18-22)32(28(5,6)7)26(34)23(16-17-37-11)31-27(35)36-29(8,9)10/h14-15,18,21,23-24H,12-13,16-17H2,1-11H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 535.80 g/mol, XLogP of 5.92, 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-[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).