(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

C82H110F4N8O17S2 — CID 157336305

About (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide

(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (PubChem CID 157336305) has the molecular formula C82H110F4N8O17S2 and a molecular weight of 1619.95 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 157336305
• Molecular Formula: C82H110F4N8O17S2
• Molecular Weight: 1619.95 g/mol
• Exact Mass: 1618.74
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
• SMILES: CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1ccccc1-c1ccc2cc1.CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1ccccc1-c1ccc2cc1.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C41H54F2N4O8S.C33H44N2O6.C8H12F2N2O3S/c1-38(2,3)32-35(49)47-23-40(54-6,22-31(47)34(48)45-41(21-30(41)33(42)43)36(50)46-56(52,53)28-18-19-28)27-16-14-26(15-17-27)29-13-8-7-11-25(29)12-9-10-20-39(4,5)24-55-37(51)44-32;1-31(2,3)27-28(36)35-20-33(40-6,19-26(35)29(37)38)24-16-14-23(15-17-24)25-13-8-7-11-22(25)12-9-10-18-32(4,5)21-41-30(39)34-27;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4/h7-8,11,13-17,28,30-33H,9-10,12,18-24H2,1-6H3,(H,44,51)(H,45,48)(H,46,50);7-8,11,13-17,26-27H,9-10,12,18-21H2,1-6H3,(H,34,39)(H,37,38);4-6H,1-3,11H2,(H,12,13)/t30-,31-,32+,40-,41+;26-,27+,33-;5-,8+/m000/s1
• InChIKey: BFWLTQFQRTZOIQ-DXOGIIMCSA-N
• XLogP: 10.79
• TPSA: 354.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1619.95
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 157336305) is (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is CO[C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1ccccc1-c1ccc2cc1.CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1ccccc1-c1ccc2cc1.N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is BFWLTQFQRTZOIQ-DXOGIIMCSA-N. The full InChI is InChI=1S/C41H54F2N4O8S.C33H44N2O6.C8H12F2N2O3S/c1-38(2,3)32-35(49)47-23-40(54-6,22-31(47)34(48)45-41(21-30(41)33(42)43)36(50)46-56(52,53)28-18-19-28)27-16-14-26(15-17-27)29-13-8-7-11-25(29)12-9-10-20-39(4,5)24-55-37(51)44-32;1-31(2,3)27-28(36)35-20-33(40-6,19-26(35)29(37)38)24-16-14-23(15-17-24)25-13-8-7-11-22(25)12-9-10-18-32(4,5)21-41-30(39)34-27;9-6(10)5-3-8(5,11)7(13)12-16(14,15)4-1-2-4/h7-8,11,13-17,28,30-33H,9-10,12,18-24H2,1-6H3,(H,44,51)(H,45,48)(H,46,50);7-8,11,13-17,26-27H,9-10,12,18-21H2,1-6H3,(H,34,39)(H,37,38);4-6H,1-3,11H2,(H,12,13)/t30-,31-,32+,40-,41+;26-,27+,33-;5-,8+/m000/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

(2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 1619.95 g/mol, XLogP of 10.79, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxamide;(2R,4S,7S)-7-tert-butyl-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17,19,21,23(27),24-hexaene-4-carboxylic acid;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157336305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).