(1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide

C40H50F4N6O7S — CID 129014339

About (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide

(1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide (PubChem CID 129014339) has the molecular formula C40H50F4N6O7S and a molecular weight of 834.93 g/mol. Its IUPAC name is (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide.

Molecular Properties

• Compound Name: (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide
• PubChem CID: 129014339
• Molecular Formula: C40H50F4N6O7S
• Molecular Weight: 834.93 g/mol
• Exact Mass: 834.34
• IUPAC Name: (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide
• SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3CC3[C@H]2CCCCC(F)(F)c2nc3ccccc3nc2C[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3C(F)F)N(C2)C1=O
• InChI: InChI=1S/C40H50F4N6O7S/c1-38(2,3)32-35(52)50-19-20(15-29(50)34(51)48-39(18-25(39)33(41)42)36(53)49-58(55,56)22-11-12-22)14-28-31(46-27-10-5-4-9-26(27)45-28)40(43,44)13-7-6-8-23-24-16-21(24)17-30(23)57-37(54)47-32/h4-5,9-10,20-25,29-30,32-33H,6-8,11-19H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/t20-,21+,23-,24?,25?,29+,30-,32-,39-/m1/s1
• InChIKey: WZPTUQFGWCAFLU-WPLCSZICSA-N
• XLogP: 4.97
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	834.93
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide?

The IUPAC name of (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide (CID 129014339) is (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide.

What is the SMILES notation for (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide?

The canonical SMILES for (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3CC3[C@H]2CCCCC(F)(F)c2nc3ccccc3nc2C[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3C(F)F)N(C2)C1=O.

What is the InChIKey of (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide?

The InChIKey is WZPTUQFGWCAFLU-WPLCSZICSA-N. The full InChI is InChI=1S/C40H50F4N6O7S/c1-38(2,3)32-35(52)50-19-20(15-29(50)34(51)48-39(18-25(39)33(41)42)36(53)49-58(55,56)22-11-12-22)14-28-31(46-27-10-5-4-9-26(27)45-28)40(43,44)13-7-6-8-23-24-16-21(24)17-30(23)57-37(54)47-32/h4-5,9-10,20-25,29-30,32-33H,6-8,11-19H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/t20-,21+,23-,24?,25?,29+,30-,32-,39-/m1/s1.

What are the key properties of (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide?

(1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide has a molecular weight of 834.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-25,28-dioxo-24-oxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9,11-pentaene-30-carboxamide is sourced from PubChem (CID 129014339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).