(1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

C41H54F4N6O9S — CID 131996615

About (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

(1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (PubChem CID 131996615) has the molecular formula C41H54F4N6O9S and a molecular weight of 882.97 g/mol. Its IUPAC name is (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

Molecular Properties

• Compound Name: (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
• PubChem CID: 131996615
• Molecular Formula: C41H54F4N6O9S
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.36
• IUPAC Name: (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCCC[C@H]2CCCCC3(F)F)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)[C@@H]1C
• InChI: InChI=1S/C41H54F4N6O9S/c1-21-29-20-51(30(21)34(52)49-40(19-25(40)33(42)43)37(54)50-61(56,57)24-14-15-24)36(53)32(39(2,3)4)48-38(55)60-28-12-7-6-10-22(28)11-8-9-17-41(44,45)31-35(59-29)47-27-18-23(58-5)13-16-26(27)46-31/h13,16,18,21-22,24-25,28-30,32-33H,6-12,14-15,17,19-20H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,22+,25?,28-,29+,30+,32-,40-/m1/s1
• InChIKey: HUPNOTAUIVZHJB-ZICCBXBASA-N
• XLogP: 5.35
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The IUPAC name of (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (CID 131996615) is (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

What is the SMILES notation for (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The canonical SMILES for (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2CCCC[C@H]2CCCCC3(F)F)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)[C@@H]1C.

What is the InChIKey of (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The InChIKey is HUPNOTAUIVZHJB-ZICCBXBASA-N. The full InChI is InChI=1S/C41H54F4N6O9S/c1-21-29-20-51(30(21)34(52)49-40(19-25(40)33(42)43)37(54)50-61(56,57)24-14-15-24)36(53)32(39(2,3)4)48-38(55)60-28-12-7-6-10-22(28)11-8-9-17-41(44,45)31-35(59-29)47-27-18-23(58-5)13-16-26(27)46-31/h13,16,18,21-22,24-25,28-30,32-33H,6-12,14-15,17,19-20H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,22+,25?,28-,29+,30+,32-,40-/m1/s1.

What are the key properties of (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

(1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide has a molecular weight of 882.97 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,23R,27S,30S,31S)-27-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-13,13-difluoro-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazapentacyclo[27.2.1.03,12.05,10.018,23]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is sourced from PubChem (CID 131996615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).