(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide

C39H50F2N6O9S — CID 90442306

About (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide (PubChem CID 90442306) has the molecular formula C39H50F2N6O9S and a molecular weight of 816.92 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide
• PubChem CID: 90442306
• Molecular Formula: C39H50F2N6O9S
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.33
• IUPAC Name: (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide
• SMILES: CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCn2c(nc3ccccc3c2=O)O[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/C39H50F2N6O9S/c1-38(2,3)30-34(50)47-19-21(17-28(47)32(48)44-39(18-26(39)31(40)41)35(51)45-57(53,54)22-12-13-22)55-36-42-27-11-7-6-10-24(27)33(49)46(36)14-8-4-5-9-23-25-15-20(25)16-29(23)56-37(52)43-30/h6-7,10-11,20-23,25-26,28-31H,4-5,8-9,12-19H2,1-3H3,(H,43,52)(H,44,48)(H,45,51)/t20-,21+,23+,25-,26-,28-,29+,30+,39+/m0/s1
• InChIKey: CYUFBEIZRBBBPX-MOYWZTGGSA-N
• XLogP: 3.23
• TPSA: 195.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The IUPAC name of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide (CID 90442306) is (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide.

What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide is CC(C)(C)[C@@H]1NC(=O)O[C@@H]2C[C@@H]3C[C@@H]3[C@H]2CCCCCn2c(nc3ccccc3c2=O)O[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 (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

The InChIKey is CYUFBEIZRBBBPX-MOYWZTGGSA-N. The full InChI is InChI=1S/C39H50F2N6O9S/c1-38(2,3)30-34(50)47-19-21(17-28(47)32(48)44-39(18-26(39)31(40)41)35(51)45-57(53,54)22-12-13-22)55-36-42-27-11-7-6-10-24(27)33(49)46(36)14-8-4-5-9-23-25-15-20(25)16-29(23)56-37(52)43-30/h6-7,10-11,20-23,25-26,28-31H,4-5,8-9,12-19H2,1-3H3,(H,43,52)(H,44,48)(H,45,51)/t20-,21+,23+,25-,26-,28-,29+,30+,39+/m0/s1.

What are the key properties of (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide?

(1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide has a molecular weight of 816.92 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-11,25,28-trioxo-2,24-dioxa-4,12,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5,7,9-tetraene-30-carboxamide is sourced from PubChem (CID 90442306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).