(13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide

C42H47F2N7O6S2 — CID 135931102

About (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide

(13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide (PubChem CID 135931102) has the molecular formula C42H47F2N7O6S2 and a molecular weight of 848.01 g/mol. Its IUPAC name is (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide.

Molecular Properties

• Compound Name: (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide
• PubChem CID: 135931102
• Molecular Formula: C42H47F2N7O6S2
• Molecular Weight: 848.01 g/mol
• Exact Mass: 847.30
• IUPAC Name: (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide
• SMILES: CC(C)(C)[C@@H]1Nc2nc(cs2)CCCC/C=C/c2cccc(c2)-c2nc3ccccc3nc2O[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/C42H47F2N7O6S2/c1-41(2,3)34-38(53)51-22-27(20-32(51)36(52)49-42(21-29(42)35(43)44)39(54)50-59(55,56)28-17-18-28)57-37-33(46-30-15-8-9-16-31(30)47-37)25-13-10-12-24(19-25)11-6-4-5-7-14-26-23-58-40(45-26)48-34/h6,8-13,15-16,19,23,27-29,32,34-35H,4-5,7,14,17-18,20-22H2,1-3H3,(H,45,48)(H,49,52)(H,50,54)/b11-6+/t27-,29+,32+,34-,42-/m1/s1
• InChIKey: UWRMLIHPDZDVOR-XIIPXRRGSA-N
• XLogP: 6.12
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide?

The IUPAC name of (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide (CID 135931102) is (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide.

What is the SMILES notation for (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide?

The canonical SMILES for (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide is CC(C)(C)[C@@H]1Nc2nc(cs2)CCCC/C=C/c2cccc(c2)-c2nc3ccccc3nc2O[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 (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide?

The InChIKey is UWRMLIHPDZDVOR-XIIPXRRGSA-N. The full InChI is InChI=1S/C42H47F2N7O6S2/c1-41(2,3)34-38(53)51-22-27(20-32(51)36(52)49-42(21-29(42)35(43)44)39(54)50-59(55,56)28-17-18-28)57-37-33(46-30-15-8-9-16-31(30)47-37)25-13-10-12-24(19-25)11-6-4-5-7-14-26-23-58-40(45-26)48-34/h6,8-13,15-16,19,23,27-29,32,34-35H,4-5,7,14,17-18,20-22H2,1-3H3,(H,45,48)(H,49,52)(H,50,54)/b11-6+/t27-,29+,32+,34-,42-/m1/s1.

What are the key properties of (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide?

(13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide has a molecular weight of 848.01 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide is sourced from PubChem (CID 135931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).