tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate

C27H35F2N3O5S3 — CID 142349938

About tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate (PubChem CID 142349938) has the molecular formula C27H35F2N3O5S3 and a molecular weight of 615.79 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate
• PubChem CID: 142349938
• Molecular Formula: C27H35F2N3O5S3
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.17
• IUPAC Name: tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate
• SMILES: CSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)cc2s1
• InChI: InChI=1S/C27H35F2N3O5S3/c1-16(2)14-32(40(35,36)20-7-8-21-24(13-20)39-26(31-21)38-6)15-23(33)22(30-25(34)37-27(3,4)5)11-17-9-18(28)12-19(29)10-17/h7-10,12-13,16,22-23,33H,11,14-15H2,1-6H3,(H,30,34)/t22?,23-/m1/s1
• InChIKey: OWDARXKTDVXBCU-OZAIVSQSSA-N
• XLogP: 5.44
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate (CID 142349938) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate is CSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)cc2s1.

What is the InChIKey of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate?

The InChIKey is OWDARXKTDVXBCU-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H35F2N3O5S3/c1-16(2)14-32(40(35,36)20-7-8-21-24(13-20)39-26(31-21)38-6)15-23(33)22(30-25(34)37-27(3,4)5)11-17-9-18(28)12-19(29)10-17/h7-10,12-13,16,22-23,33H,11,14-15H2,1-6H3,(H,30,34)/t22?,23-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate?

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate has a molecular weight of 615.79 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 142349938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).