(15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride

C81H91ClF4N14O13S4 — CID 159791634

About (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride

(15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride (PubChem CID 159791634) has the molecular formula C81H91ClF4N14O13S4 and a molecular weight of 1708.42 g/mol. Its IUPAC name is (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
• PubChem CID: 159791634
• Molecular Formula: C81H91ClF4N14O13S4
• Molecular Weight: 1708.42 g/mol
• Exact Mass: 1706.54
• IUPAC Name: (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
• SMILES: CC(C)(C)[C@@H]1Nc2nc(cs2)CC/C=C/c2cccc(c2)-c2nc3ccccc3nc2OC2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CC/C=C/c1cccc(c1)-c1nc3ccccc3nc1O2.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C40H43F2N7O6S2.C33H35N5O4S.C8H12F2N2O3S.ClH/c1-39(2,3)32-36(51)49-20-25(18-30(49)34(50)47-40(19-27(40)33(41)42)37(52)48-57(53,54)26-15-16-26)55-35-31(44-28-13-6-7-14-29(28)45-35)23-11-8-10-22(17-23)9-4-5-12-24-21-56-38(43-24)46-32;1-33(2,3)28-30(39)38-18-23(17-26(38)31(40)41-4)42-29-27(35-24-14-7-8-15-25(24)36-29)21-12-9-11-20(16-21)10-5-6-13-22-19-43-32(34-22)37-28;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;/h4,6-11,13-14,17,21,25-27,30,32-33H,5,12,15-16,18-20H2,1-3H3,(H,43,46)(H,47,50)(H,48,52);5,7-12,14-16,19,23,26,28H,6,13,17-18H2,1-4H3,(H,34,37);4-6H,1-3,11H2,(H,12,13);1H/b9-4+;10-5+;;/t25?,27-,30-,32+,40+;23-,26+,28-;5-,8+;/m010./s1
• InChIKey: CVMNXDWIFKODJS-SBBRPAOTSA-N
• XLogP: 11.10
• TPSA: 368.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.42
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The IUPAC name of (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride (CID 159791634) is (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride.

What is the SMILES notation for (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The canonical SMILES for (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride is CC(C)(C)[C@@H]1Nc2nc(cs2)CC/C=C/c2cccc(c2)-c2nc3ccccc3nc2OC2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C2)C1=O.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)Nc1nc(cs1)CC/C=C/c1cccc(c1)-c1nc3ccccc3nc1O2.Cl.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.

What is the InChIKey of (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

The InChIKey is CVMNXDWIFKODJS-SBBRPAOTSA-N. The full InChI is InChI=1S/C40H43F2N7O6S2.C33H35N5O4S.C8H12F2N2O3S.ClH/c1-39(2,3)32-36(51)49-20-25(18-30(49)34(50)47-40(19-27(40)33(41)42)37(52)48-57(53,54)26-15-16-26)55-35-31(44-28-13-6-7-14-29(28)45-35)23-11-8-10-22(17-23)9-4-5-12-24-21-56-38(43-24)46-32;1-33(2,3)28-30(39)38-18-23(17-26(38)31(40)41-4)42-29-27(35-24-14-7-8-15-25(24)36-29)21-12-9-11-20(16-21)10-5-6-13-22-19-43-32(34-22)37-28;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4;/h4,6-11,13-14,17,21,25-27,30,32-33H,5,12,15-16,18-20H2,1-3H3,(H,43,46)(H,47,50)(H,48,52);5,7-12,14-16,19,23,26,28H,6,13,17-18H2,1-4H3,(H,34,37);4-6H,1-3,11H2,(H,12,13);1H/b9-4+;10-5+;;/t25?,27-,30-,32+,40+;23-,26+,28-;5-,8+;/m010./s1.

What are the key properties of (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride?

(15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 1708.42 g/mol, XLogP of 11.10, 11 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159791634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).