(1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide

C41H54F2N6O9S — CID 86268500

About (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide

(1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide (PubChem CID 86268500) has the molecular formula C41H54F2N6O9S and a molecular weight of 844.98 g/mol. Its IUPAC name is (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide
• PubChem CID: 86268500
• Molecular Formula: C41H54F2N6O9S
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.36
• IUPAC Name: (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4CC4)C[C@H]2C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CCCCC3
• InChI: InChI=1S/C41H54F2N6O9S/c1-40(2,3)33-37(51)49-20-24(18-31(49)35(50)47-41(19-27(41)34(42)43)38(52)48-59(54,55)25-13-14-25)57-36-29(44-28-15-12-23(56-4)17-30(28)45-36)9-7-5-6-8-26-21-10-11-22(16-21)32(26)58-39(53)46-33/h12,15,17,21-22,24-27,31-34H,5-11,13-14,16,18-20H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/t21-,22-,24+,26+,27-,31-,32+,33+,41+/m0/s1
• InChIKey: JNQNPQOWDPTEBW-RVQMMYLNSA-N
• XLogP: 4.41
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide?

The IUPAC name of (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide (CID 86268500) is (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide.

What is the SMILES notation for (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide?

The canonical SMILES for (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide is COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4CC4)C[C@H]2C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CCCCC3.

What is the InChIKey of (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide?

The InChIKey is JNQNPQOWDPTEBW-RVQMMYLNSA-N. The full InChI is InChI=1S/C41H54F2N6O9S/c1-40(2,3)33-37(51)49-20-24(18-31(49)35(50)47-41(19-27(41)34(42)43)38(52)48-59(54,55)25-13-14-25)57-36-29(44-28-15-12-23(56-4)17-30(28)45-36)9-7-5-6-8-26-21-10-11-22(16-21)32(26)58-39(53)46-33/h12,15,17,21-22,24-27,31-34H,5-11,13-14,16,18-20H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/t21-,22-,24+,26+,27-,31-,32+,33+,41+/m0/s1.

What are the key properties of (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide?

(1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide has a molecular weight of 844.98 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,21S,24S,28R,29S)-24-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13-methoxy-23,26-dioxo-18,27-dioxa-9,16,22,25-tetrazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-21-carboxamide is sourced from PubChem (CID 86268500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).