(6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide

C40H44F2N8O5S2 — CID 135931215

About (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide

(6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide (PubChem CID 135931215) has the molecular formula C40H44F2N8O5S2 and a molecular weight of 818.97 g/mol. Its IUPAC name is (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide
• PubChem CID: 135931215
• Molecular Formula: C40H44F2N8O5S2
• Molecular Weight: 818.97 g/mol
• Exact Mass: 818.28
• IUPAC Name: (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide
• SMILES: CC(C)(C)[C@@H]1Nc2nc(cs2)CC/C=C/c2cccc(c2)-c2nn(nc2-c2ccccc2)[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O
• InChI: InChI=1S/C40H44F2N8O5S2/c1-39(2,3)33-36(52)49-21-27(19-30(49)35(51)45-40(20-29(40)34(41)42)37(53)48-57(54,55)28-16-17-28)50-46-31(24-12-5-4-6-13-24)32(47-50)25-14-9-11-23(18-25)10-7-8-15-26-22-56-38(43-26)44-33/h4-7,9-14,18,22,27-30,33-34H,8,15-17,19-21H2,1-3H3,(H,43,44)(H,45,51)(H,48,53)/b10-7+/t27-,29+,30+,33-,40-/m1/s1
• InChIKey: OOULTNXIHZEOBO-RMOISIOMSA-N
• XLogP: 5.45
• TPSA: 168.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide?

The IUPAC name of (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide (CID 135931215) is (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide is CC(C)(C)[C@@H]1Nc2nc(cs2)CC/C=C/c2cccc(c2)-c2nn(nc2-c2ccccc2)[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.

What is the InChIKey of (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide?

The InChIKey is OOULTNXIHZEOBO-RMOISIOMSA-N. The full InChI is InChI=1S/C40H44F2N8O5S2/c1-39(2,3)33-36(52)49-21-27(19-30(49)35(51)45-40(20-29(40)34(41)42)37(53)48-57(54,55)28-16-17-28)50-46-31(24-12-5-4-6-13-24)32(47-50)25-14-9-11-23(18-25)10-7-8-15-26-22-56-38(43-26)44-33/h4-7,9-14,18,22,27-30,33-34H,8,15-17,19-21H2,1-3H3,(H,43,44)(H,45,51)(H,48,53)/b10-7+/t27-,29+,30+,33-,40-/m1/s1.

What are the key properties of (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide?

(6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide has a molecular weight of 818.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S,19E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,26,28-hexazapentacyclo[19.3.1.12,5.16,9.113,16]octacosa-1(24),2(28),3,13(26),15,19,21(25),22-octaene-8-carboxamide is sourced from PubChem (CID 135931215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).