(1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide

C106H133F2N15O27S3 — CID 159199985

About (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide

(1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide (PubChem CID 159199985) has the molecular formula C106H133F2N15O27S3 and a molecular weight of 2183.50 g/mol. Its IUPAC name is (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide.

Molecular Properties

• Compound Name: (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide
• PubChem CID: 159199985
• Molecular Formula: C106H133F2N15O27S3
• Molecular Weight: 2183.50 g/mol
• Exact Mass: 2181.86
• IUPAC Name: (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H47N5O9S.C35H44FN5O9S.C34H42FN5O9S/c1-2-26-20-37(26,34(45)40-52(48,49)28-14-15-28)39-32(43)30-19-27-22-42(30)33(44)31(24-10-5-6-11-24)38-35(46)50-18-7-3-4-9-23-12-8-13-25-21-41(36(47)51-27)17-16-29(23)25;1-3-5-10-28-31(43)41-18-23(16-29(41)30(42)38-35(17-22(35)4-2)32(44)39-51(47,48)24-12-13-24)50-34(46)40-19-25-21(11-14-27(36)26(25)20-40)9-7-6-8-15-49-33(45)37-28;1-4-21-15-34(21,31(43)38-50(46,47)23-10-11-23)37-29(41)27-14-22-16-40(27)30(42)28(19(2)3)36-32(44)48-13-7-5-6-8-20-9-12-26(35)25-18-39(17-24(20)25)33(45)49-22/h2,4,8-9,12-13,24,26-28,30-31H,1,3,5-7,10-11,14-22H2,(H,38,46)(H,39,43)(H,40,45);4,7,9,11,14,22-24,28-29H,2-3,5-6,8,10,12-13,15-20H2,1H3,(H,37,45)(H,38,42)(H,39,44);4,6,8-9,12,19,21-23,27-28H,1,5,7,10-11,13-18H2,2-3H3,(H,36,44)(H,37,41)(H,38,43)/b9-4+;9-7+;8-6-/t26-,27-,30+,31+,37-;22-,23-,28+,29+,35-;21-,22-,27+,28+,34-/m111/s1
• InChIKey: KPDWJTJGRARTCV-QNKNFBPWSA-N
• XLogP: 8.40
• TPSA: 541.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.50
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The IUPAC name of (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide (CID 159199985) is (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide.

What is the SMILES notation for (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The canonical SMILES for (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCC/C=C\c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCC/C=C/c1cccc3c1CCN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1ccc(F)c3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

The InChIKey is KPDWJTJGRARTCV-QNKNFBPWSA-N. The full InChI is InChI=1S/C37H47N5O9S.C35H44FN5O9S.C34H42FN5O9S/c1-2-26-20-37(26,34(45)40-52(48,49)28-14-15-28)39-32(43)30-19-27-22-42(30)33(44)31(24-10-5-6-11-24)38-35(46)50-18-7-3-4-9-23-12-8-13-25-21-41(36(47)51-27)17-16-29(23)25;1-3-5-10-28-31(43)41-18-23(16-29(41)30(42)38-35(17-22(35)4-2)32(44)39-51(47,48)24-12-13-24)50-34(46)40-19-25-21(11-14-27(36)26(25)20-40)9-7-6-8-15-49-33(45)37-28;1-4-21-15-34(21,31(43)38-50(46,47)23-10-11-23)37-29(41)27-14-22-16-40(27)30(42)28(19(2)3)36-32(44)48-13-7-5-6-8-20-9-12-26(35)25-18-39(17-24(20)25)33(45)49-22/h2,4,8-9,12-13,24,26-28,30-31H,1,3,5-7,10-11,14-22H2,(H,38,46)(H,39,43)(H,40,45);4,7,9,11,14,22-24,28-29H,2-3,5-6,8,10,12-13,15-20H2,1H3,(H,37,45)(H,38,42)(H,39,44);4,6,8-9,12,19,21-23,27-28H,1,5,7,10-11,13-18H2,2-3H3,(H,36,44)(H,37,41)(H,38,43)/b9-4+;9-7+;8-6-/t26-,27-,30+,31+,37-;22-,23-,28+,29+,35-;21-,22-,27+,28+,34-/m111/s1.

What are the key properties of (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide?

(1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide has a molecular weight of 2183.50 g/mol, XLogP of 8.40, 23 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12E,20S,23S)-20-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide;(4R,6S,9S,16E)-9-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[20.3.1.14,7.018,23]heptacosa-16,18,20,22-tetraene-6-carboxamide;(1R,12E,20S,23S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-8-fluoro-3,18,21-trioxo-20-propan-2-yl-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6(11),7,9,12-tetraene-23-carboxamide is sourced from PubChem (CID 159199985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).