(2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine

C95H122Cl2F6N16O18S — CID 158558474

About (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine

(2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine (PubChem CID 158558474) has the molecular formula C95H122Cl2F6N16O18S and a molecular weight of 1993.08 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

• Compound Name: (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine
• PubChem CID: 158558474
• Molecular Formula: C95H122Cl2F6N16O18S
• Molecular Weight: 1993.08 g/mol
• Exact Mass: 1990.81
• IUPAC Name: (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCC=O)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCN(CC(F)(F)F)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.FC(F)(F)CN1CCNCC1
• InChI: InChI=1S/C48H62ClF3N8O8S.C41H49ClN6O10.C6H11F3N2/c1-8-29-22-47(29,43(63)65-7)57-41(61)35-20-31(23-60(35)42(62)40(46(4,5)6)56-45(64)68-30-18-27-17-28(27)19-30)67-37-21-33(34-24-69-44(55-34)53-26(2)3)54-39-32(37)9-10-36(38(39)49)66-16-15-58-11-13-59(14-12-58)25-48(50,51)52;1-7-23-17-41(23,37(52)53)47-35(50)29-15-25(18-48(29)36(51)34(40(4,5)6)46-39(54)58-24-13-21-12-22(21)14-24)57-31-16-27(28-19-56-38(45-28)43-20(2)3)44-33-26(31)8-9-30(32(33)42)55-11-10-49;7-6(8,9)5-11-3-1-10-2-4-11/h8-10,21,24,26-31,35,40H,1,11-20,22-23,25H2,2-7H3,(H,53,55)(H,56,64)(H,57,61);7-10,16,19-25,29,34H,1,11-15,17-18H2,2-6H3,(H,43,45)(H,46,54)(H,47,50)(H,52,53);10H,1-5H2/t27-,28+,29-,30?,31-,35+,40-,47?;21-,22+,23-,24?,25-,29+,34-,41?;/m11./s1
• InChIKey: HQOXJSKWNKTBER-QPWBUUQNSA-N
• XLogP: 12.74
• TPSA: 403.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1993.08
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine?

The IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine (CID 158558474) is (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine.

What is the SMILES notation for (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine?

The canonical SMILES for (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3coc(NC(C)C)n3)nc3c(Cl)c(OCC=O)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCN(CC(F)(F)F)CC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.FC(F)(F)CN1CCNCC1.

What is the InChIKey of (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine?

The InChIKey is HQOXJSKWNKTBER-QPWBUUQNSA-N. The full InChI is InChI=1S/C48H62ClF3N8O8S.C41H49ClN6O10.C6H11F3N2/c1-8-29-22-47(29,43(63)65-7)57-41(61)35-20-31(23-60(35)42(62)40(46(4,5)6)56-45(64)68-30-18-27-17-28(27)19-30)67-37-21-33(34-24-69-44(55-34)53-26(2)3)54-39-32(37)9-10-36(38(39)49)66-16-15-58-11-13-59(14-12-58)25-48(50,51)52;1-7-23-17-41(23,37(52)53)47-35(50)29-15-25(18-48(29)36(51)34(40(4,5)6)46-39(54)58-24-13-21-12-22(21)14-24)57-31-16-27(28-19-56-38(45-28)43-20(2)3)44-33-26(31)8-9-30(32(33)42)55-11-10-49;7-6(8,9)5-11-3-1-10-2-4-11/h8-10,21,24,26-31,35,40H,1,11-20,22-23,25H2,2-7H3,(H,53,55)(H,56,64)(H,57,61);7-10,16,19-25,29,34H,1,11-15,17-18H2,2-6H3,(H,43,45)(H,46,54)(H,47,50)(H,52,53);10H,1-5H2/t27-,28+,29-,30?,31-,35+,40-,47?;21-,22+,23-,24?,25-,29+,34-,41?;/m11./s1.

What are the key properties of (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine?

(2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 1993.08 g/mol, XLogP of 12.74, 33 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-oxoethoxy)-2-[2-(propan-2-ylamino)-1,3-oxazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;1-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 158558474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).