(1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide

C103H131F2N15O27S3 — CID 159178174

About (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide

(1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide (PubChem CID 159178174) has the molecular formula C103H131F2N15O27S3 and a molecular weight of 2145.46 g/mol. Its IUPAC name is (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide.

Molecular Properties

• Compound Name: (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
• PubChem CID: 159178174
• Molecular Formula: C103H131F2N15O27S3
• Molecular Weight: 2145.46 g/mol
• Exact Mass: 2143.85
• IUPAC Name: (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCc1cccc3c1CN(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](C1CCCCC1)NC(=O)OCCCCc1cccc3c1CN(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](CC(F)F)NC(=O)OCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H47N5O9S.C35H45N5O9S.C32H39F2N5O9S/c1-2-25-18-36(25,33(44)39-51(47,48)27-14-15-27)38-31(42)29-17-26-20-41(29)32(43)30(23-10-4-3-5-11-23)37-34(45)49-16-7-6-9-22-12-8-13-24-19-40(21-28(22)24)35(46)50-26;1-2-24-17-35(24,32(43)38-50(46,47)26-13-14-26)37-30(41)28-16-25-19-40(28)31(42)29(22-9-3-4-10-22)36-33(44)48-15-6-5-8-21-11-7-12-23-18-39(20-27(21)23)34(45)49-25;1-2-20-14-32(20,29(42)37-49(45,46)22-9-10-22)36-27(40)25-12-21-16-39(25)28(41)24(13-26(33)34)35-30(43)47-11-4-3-6-18-7-5-8-19-15-38(17-23(18)19)31(44)48-21/h2,8,12-13,23,25-27,29-30H,1,3-7,9-11,14-21H2,(H,37,45)(H,38,42)(H,39,44);2,7,11-12,22,24-26,28-29H,1,3-6,8-10,13-20H2,(H,36,44)(H,37,41)(H,38,43);2,5,7-8,20-22,24-26H,1,3-4,6,9-17H2,(H,35,43)(H,36,40)(H,37,42)/t25-,26-,29+,30+,36-;24-,25-,28+,29+,35-;20-,21-,24+,25+,32-/m111/s1
• InChIKey: KMNXRDJOLBBIOA-SPORXWKGSA-N
• XLogP: 7.05
• TPSA: 541.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.46
LogP ≤ 5	7.05
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,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The IUPAC name of (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide (CID 159178174) is (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide.

What is the SMILES notation for (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The canonical SMILES for (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCc1cccc3c1CN(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](C1CCCCC1)NC(=O)OCCCCc1cccc3c1CN(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](CC(F)F)NC(=O)OCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

The InChIKey is KMNXRDJOLBBIOA-SPORXWKGSA-N. The full InChI is InChI=1S/C36H47N5O9S.C35H45N5O9S.C32H39F2N5O9S/c1-2-25-18-36(25,33(44)39-51(47,48)27-14-15-27)38-31(42)29-17-26-20-41(29)32(43)30(23-10-4-3-5-11-23)37-34(45)49-16-7-6-9-22-12-8-13-24-19-40(21-28(22)24)35(46)50-26;1-2-24-17-35(24,32(43)38-50(46,47)26-13-14-26)37-30(41)28-16-25-19-40(28)31(42)29(22-9-3-4-10-22)36-33(44)48-15-6-5-8-21-11-7-12-23-18-39(20-27(21)23)34(45)49-25;1-2-20-14-32(20,29(42)37-49(45,46)22-9-10-22)36-27(40)25-12-21-16-39(25)28(41)24(13-26(33)34)35-30(43)47-11-4-3-6-18-7-5-8-19-15-38(17-23(18)19)31(44)48-21/h2,8,12-13,23,25-27,29-30H,1,3-7,9-11,14-21H2,(H,37,45)(H,38,42)(H,39,44);2,7,11-12,22,24-26,28-29H,1,3-6,8-10,13-20H2,(H,36,44)(H,37,41)(H,38,43);2,5,7-8,20-22,24-26H,1,3-4,6,9-17H2,(H,35,43)(H,36,40)(H,37,42)/t25-,26-,29+,30+,36-;24-,25-,28+,29+,35-;20-,21-,24+,25+,32-/m111/s1.

What are the key properties of (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide?

(1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide has a molecular weight of 2145.46 g/mol, XLogP of 7.05, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19S,22S)-19-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-19-cyclopentyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide;(1R,19S,22S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-19-(2,2-difluoroethyl)-3,17,20-trioxo-2,16-dioxa-4,18,21-triazatetracyclo[19.2.1.14,7.06,11]pentacosa-6(11),7,9-triene-22-carboxamide is sourced from PubChem (CID 159178174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).