(6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide

C42H48F2N8O5S2 — CID 135928599

About (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide

(6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide (PubChem CID 135928599) has the molecular formula C42H48F2N8O5S2 and a molecular weight of 847.03 g/mol. Its IUPAC name is (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide
• PubChem CID: 135928599
• Molecular Formula: C42H48F2N8O5S2
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.32
• IUPAC Name: (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide
• SMILES: CC(C)(C)[C@@H]1Nc2nc(cs2)CCCC/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/C42H48F2N8O5S2/c1-41(2,3)35-38(54)51-23-29(21-32(51)37(53)47-42(22-31(42)36(43)44)39(55)50-59(56,57)30-18-19-30)52-48-33(26-14-8-6-9-15-26)34(49-52)27-16-11-13-25(20-27)12-7-4-5-10-17-28-24-58-40(45-28)46-35/h6-9,11-16,20,24,29-32,35-36H,4-5,10,17-19,21-23H2,1-3H3,(H,45,46)(H,47,53)(H,50,55)/b12-7+/t29-,31+,32+,35-,42-/m1/s1
• InChIKey: RUVPTKKIYBFIMZ-XGUOICFBSA-N
• XLogP: 6.23
• TPSA: 168.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide?

The IUPAC name of (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide (CID 135928599) is (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide is CC(C)(C)[C@@H]1Nc2nc(cs2)CCCC/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,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide?

The InChIKey is RUVPTKKIYBFIMZ-XGUOICFBSA-N. The full InChI is InChI=1S/C42H48F2N8O5S2/c1-41(2,3)35-38(54)51-23-29(21-32(51)37(53)47-42(22-31(42)36(43)44)39(55)50-59(56,57)30-18-19-30)52-48-33(26-14-8-6-9-15-26)34(49-52)27-16-11-13-25(20-27)12-7-4-5-10-17-28-24-58-40(45-28)46-35/h6-9,11-16,20,24,29-32,35-36H,4-5,10,17-19,21-23H2,1-3H3,(H,45,46)(H,47,53)(H,50,55)/b12-7+/t29-,31+,32+,35-,42-/m1/s1.

What are the key properties of (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide?

(6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide has a molecular weight of 847.03 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S,21E)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-10-oxo-3-phenyl-14-thia-4,5,9,12,28,30-hexazapentacyclo[21.3.1.12,5.16,9.113,16]triaconta-1(26),2(30),3,13(28),15,21,23(27),24-octaene-8-carboxamide is sourced from PubChem (CID 135928599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).