tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate

C29H45N3O4S — CID 10839981

About tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate

tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (PubChem CID 10839981) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 10839981
• Molecular Formula: C29H45N3O4S
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H45N3O4S/c1-18(2)15-21(24(33)32-23(25(34)31-11)27(3,4)5)22(26(35)36-28(6,7)8)37-20-14-12-13-19(16-20)29(9,10)17-30/h12-14,16,18,21-23H,15H2,1-11H3,(H,31,34)(H,32,33)/t21-,22+,23-/m1/s1
• InChIKey: HGKKRIFNSXKLIH-XPWALMASSA-N
• XLogP: 5.23
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (CID 10839981) is tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cccc(C(C)(C)C#N)c1)C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is HGKKRIFNSXKLIH-XPWALMASSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-18(2)15-21(24(33)32-23(25(34)31-11)27(3,4)5)22(26(35)36-28(6,7)8)37-20-14-12-13-19(16-20)29(9,10)17-30/h12-14,16,18,21-23H,15H2,1-11H3,(H,31,34)(H,32,33)/t21-,22+,23-/m1/s1.

What are the key properties of tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 531.76 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-[3-(2-cyanopropan-2-yl)phenyl]sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 10839981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).