2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid

C132H131Cl4F8N25O12 — CID 162012717

About 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid

2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid (PubChem CID 162012717) has the molecular formula C132H131Cl4F8N25O12 and a molecular weight of 2553.46 g/mol. Its IUPAC name is 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid
• PubChem CID: 162012717
• Molecular Formula: C132H131Cl4F8N25O12
• Molecular Weight: 2553.46 g/mol
• Exact Mass: 2549.90
• IUPAC Name: 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid
• SMILES: C=C(C#N)C(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)N(C(=O)CC#N)C[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.N#CCC(=O)O
• InChI: InChI=1S/C34H32ClF2N7O3.C33H32ClF2N7O3.2C31H32ClF2N5O2.C3H3NO2/c1-17(2)27-29-21(10-11-39-27)7-6-12-47-30-25(37)9-8-24(36)26(30)28-23(35)13-22-31(41-34(46)44(29)32(22)40-28)42-15-20(5)43(16-19(42)4)33(45)18(3)14-38;1-17(2)27-29-20(10-12-38-27)6-5-13-46-30-24(36)8-7-23(35)26(30)28-22(34)14-21-31(40-33(45)43(29)32(21)39-28)42-16-18(3)41(15-19(42)4)25(44)9-11-37;2*1-16(2)25-27-19(11-12-35-25)6-5-13-41-28-23(34)10-9-22(33)24(28)26-21(32)14-20-29(37-31(40)39(27)30(20)36-26)38-15-17(3)7-8-18(38)4;4-2-1-3(5)6/h8-11,13,17,19-20H,3,6-7,12,15-16H2,1-2,4-5H3;7-8,10,12,14,17-19H,5-6,9,13,15-16H2,1-4H3;2*9-12,14,16-18H,5-8,13,15H2,1-4H3;1H2,(H,5,6)/t19-,20+;18-,19+;2*17-,18-;/m0100./s1
• InChIKey: YTRLSXXAXIHCOM-RRNVDFMMSA-N
• XLogP: 24.97
• TPSA: 441.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2553.46
LogP ≤ 5	24.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid?

The IUPAC name of 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid (CID 162012717) is 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid.

What is the SMILES notation for 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid?

The canonical SMILES for 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid is C=C(C#N)C(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc(F)c2OCCCc2ccnc(C(C)C)c2-3)C[C@H]1C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)CC[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)N(C(=O)CC#N)C[C@@H]3C)c3cc(Cl)c(nc31)-c1c(F)ccc(F)c1OCCC2.N#CCC(=O)O.

What is the InChIKey of 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid?

The InChIKey is YTRLSXXAXIHCOM-RRNVDFMMSA-N. The full InChI is InChI=1S/C34H32ClF2N7O3.C33H32ClF2N7O3.2C31H32ClF2N5O2.C3H3NO2/c1-17(2)27-29-21(10-11-39-27)7-6-12-47-30-25(37)9-8-24(36)26(30)28-23(35)13-22-31(41-34(46)44(29)32(22)40-28)42-15-20(5)43(16-19(42)4)33(45)18(3)14-38;1-17(2)27-29-20(10-12-38-27)6-5-13-46-30-24(36)8-7-23(35)26(30)28-22(34)14-21-31(40-33(45)43(29)32(21)39-28)42-16-18(3)41(15-19(42)4)25(44)9-11-37;2*1-16(2)25-27-19(11-12-35-25)6-5-13-41-28-23(34)10-9-22(33)24(28)26-21(32)14-20-29(37-31(40)39(27)30(20)36-26)38-15-17(3)7-8-18(38)4;4-2-1-3(5)6/h8-11,13,17,19-20H,3,6-7,12,15-16H2,1-2,4-5H3;7-8,10,12,14,17-19H,5-6,9,13,15-16H2,1-4H3;2*9-12,14,16-18H,5-8,13,15H2,1-4H3;1H2,(H,5,6)/t19-,20+;18-,19+;2*17-,18-;/m0100./s1.

What are the key properties of 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid?

2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid has a molecular weight of 2553.46 g/mol, XLogP of 24.97, 11 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazine-1-carbonyl]prop-2-enenitrile;3-[(2R,5S)-4-(19-chloro-13,16-difluoro-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-22-yl)-2,5-dimethylpiperazin-1-yl]-3-oxopropanenitrile;bis(19-chloro-22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-13,16-difluoro-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one);2-cyanoacetic acid is sourced from PubChem (CID 162012717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).