(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide

C36H48F2N10O7S — CID 135931197

About (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide

(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide (PubChem CID 135931197) has the molecular formula C36H48F2N10O7S and a molecular weight of 802.91 g/mol. Its IUPAC name is (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide
• PubChem CID: 135931197
• Molecular Formula: C36H48F2N10O7S
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.34
• IUPAC Name: (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide
• SMILES: COc1ccc2cc1CCCCCCCc1nnc(o1)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1C(F)F)n1nnc-2n1
• InChI: InChI=1S/C36H48F2N10O7S/c1-35(2,3)28-32(50)47-19-22(17-25(47)31(49)40-36(18-24(36)29(37)38)33(51)45-56(52,53)23-13-14-23)48-44-30(42-46-48)21-12-15-26(54-4)20(16-21)10-8-6-5-7-9-11-27-41-43-34(39-28)55-27/h12,15-16,22-25,28-29H,5-11,13-14,17-19H2,1-4H3,(H,39,43)(H,40,49)(H,45,51)/t22-,24+,25+,28-,36-/m1/s1
• InChIKey: YPVGOGPHNJZZNF-LYIDMNDHSA-N
• XLogP: 3.20
• TPSA: 216.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide?

The IUPAC name of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide (CID 135931197) is (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide?

The canonical SMILES for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide is COc1ccc2cc1CCCCCCCc1nnc(o1)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1C(F)F)n1nnc-2n1.

What is the InChIKey of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide?

The InChIKey is YPVGOGPHNJZZNF-LYIDMNDHSA-N. The full InChI is InChI=1S/C36H48F2N10O7S/c1-35(2,3)28-32(50)47-19-22(17-25(47)31(49)40-36(18-24(36)29(37)38)33(51)45-56(52,53)23-13-14-23)48-44-30(42-46-48)21-12-15-26(54-4)20(16-21)10-8-6-5-7-9-11-27-41-43-34(39-28)55-27/h12,15-16,22-25,28-29H,5-11,13-14,17-19H2,1-4H3,(H,39,43)(H,40,49)(H,45,51)/t22-,24+,25+,28-,36-/m1/s1.

What are the key properties of (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide?

(6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide has a molecular weight of 802.91 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11S)-11-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-25-methoxy-10-oxo-29-oxa-3,4,5,9,12,14,15,31-octazapentacyclo[22.3.1.12,5.16,9.113,16]hentriaconta-1(28),2(31),3,13,15,24,26-heptaene-8-carboxamide is sourced from PubChem (CID 135931197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).