(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

C43H54F4N6O9S — CID 162571851

About (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide

(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (PubChem CID 162571851) has the molecular formula C43H54F4N6O9S and a molecular weight of 907.00 g/mol. Its IUPAC name is (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• PubChem CID: 162571851
• Molecular Formula: C43H54F4N6O9S
• Molecular Weight: 907.00 g/mol
• Exact Mass: 906.36
• IUPAC Name: (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide
• SMILES: C#C[C@@H]1C[C@H]2CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O[C@H]3CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C1)[C@H](C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F)[C@@H]3C
• InChI: InChI=1S/C43H54F4N6O9S/c1-8-23-17-24-11-9-10-14-43(46,47)32-36(49-28-19-25(60-7)12-13-27(28)48-32)61-30-21-53(37(55)33(40(3,4)5)50-39(57)62-29(24)18-23)31(22(30)2)35(54)51-42(20-26(42)34(44)45)38(56)52-63(58,59)41(6)15-16-41/h1,12-13,19,22-24,26,29-31,33-34H,9-11,14-18,20-21H2,2-7H3,(H,50,57)(H,51,54)(H,52,56)/t22-,23-,24-,26+,29-,30+,31+,33-,42-/m1/s1
• InChIKey: MXDJLZQZBOVIQR-JABWDSAGSA-N
• XLogP: 5.21
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The IUPAC name of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide (CID 162571851) is (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide.

What is the SMILES notation for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The canonical SMILES for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is C#C[C@@H]1C[C@H]2CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O[C@H]3CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C1)[C@H](C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F)[C@@H]3C.

What is the InChIKey of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

The InChIKey is MXDJLZQZBOVIQR-JABWDSAGSA-N. The full InChI is InChI=1S/C43H54F4N6O9S/c1-8-23-17-24-11-9-10-14-43(46,47)32-36(49-28-19-25(60-7)12-13-27(28)48-32)61-30-21-53(37(55)33(40(3,4)5)50-39(57)62-29(24)18-23)31(22(30)2)35(54)51-42(20-26(42)34(44)45)38(56)52-63(58,59)41(6)15-16-41/h1,12-13,19,22-24,26,29-31,33-34H,9-11,14-18,20-21H2,2-7H3,(H,50,57)(H,51,54)(H,52,56)/t22-,23-,24-,26+,29-,30+,31+,33-,42-/m1/s1.

What are the key properties of (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide?

(1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide has a molecular weight of 907.00 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-20-ethynyl-13,13-difluoro-7-methoxy-30-methyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide is sourced from PubChem (CID 162571851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).