tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H55N3O4S — CID 18031571

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031571) has the molecular formula C32H55N3O4S and a molecular weight of 577.88 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031571
• Molecular Formula: C32H55N3O4S
• Molecular Weight: 577.88 g/mol
• Exact Mass: 577.39
• IUPAC Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C32H55N3O4S/c1-12-14-24(6)33-29(36)28(27-22(4)15-13-16-23(27)5)35(25(7)18-17-21(2)3)30(37)26(19-20-40-11)34-31(38)39-32(8,9)10/h13,15-16,21,24-26,28H,12,14,17-20H2,1-11H3,(H,33,36)(H,34,38)
• InChIKey: WGFBQYRGLLTSQL-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.88
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031571) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WGFBQYRGLLTSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O4S/c1-12-14-24(6)33-29(36)28(27-22(4)15-13-16-23(27)5)35(25(7)18-17-21(2)3)30(37)26(19-20-40-11)34-31(38)39-32(8,9)10/h13,15-16,21,24-26,28H,12,14,17-20H2,1-11H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 577.88 g/mol, XLogP of 6.95, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).