(1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide

C40H52F2N6O10S — CID 129014365

About (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide

(1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide (PubChem CID 129014365) has the molecular formula C40H52F2N6O10S and a molecular weight of 846.95 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide
• PubChem CID: 129014365
• Molecular Formula: C40H52F2N6O10S
• Molecular Weight: 846.95 g/mol
• Exact Mass: 846.34
• IUPAC Name: (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide
• SMILES: COc1ccc2c(=O)n3c(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]1CC2CC2[C@H]1CCCCC3
• InChI: InChI=1S/C40H52F2N6O10S/c1-39(2,3)31-35(51)48-19-22(17-29(48)33(49)45-40(18-27(40)32(41)42)36(52)46-59(54,55)23-10-11-23)57-37-43-28-16-21(56-4)9-12-25(28)34(50)47(37)13-7-5-6-8-24-26-14-20(26)15-30(24)58-38(53)44-31/h9,12,16,20,22-24,26-27,29-32H,5-8,10-11,13-15,17-19H2,1-4H3,(H,44,53)(H,45,49)(H,46,52)/t20?,22-,24-,26?,27+,29+,30-,31-,40-/m1/s1
• InChIKey: WOOHLPHNOXMMDW-MYMSUEDZSA-N
• XLogP: 3.24
• TPSA: 204.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.95
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide?

The IUPAC name of (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide (CID 129014365) is (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide.

What is the SMILES notation for (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide?

The canonical SMILES for (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide is COc1ccc2c(=O)n3c(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]1CC2CC2[C@H]1CCCCC3.

What is the InChIKey of (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide?

The InChIKey is WOOHLPHNOXMMDW-MYMSUEDZSA-N. The full InChI is InChI=1S/C40H52F2N6O10S/c1-39(2,3)31-35(51)48-19-22(17-29(48)33(49)45-40(18-27(40)32(41)42)36(52)46-59(54,55)23-10-11-23)57-37-43-28-16-21(56-4)9-12-25(28)34(50)47(37)13-7-5-6-8-24-26-14-20(26)15-30(24)58-38(53)44-31/h9,12,16,20,22-24,26-27,29-32H,5-8,10-11,13-15,17-19H2,1-4H3,(H,44,53)(H,45,49)(H,46,52)/t20?,22-,24-,26?,27+,29+,30-,31-,40-/m1/s1.

What are the key properties of (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide?

(1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide has a molecular weight of 846.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S)-27-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-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(10),6,8-tetraene-30-carboxamide is sourced from PubChem (CID 129014365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).