(2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C99H126Cl2F6N12O16S2 — CID 160525220

About (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

(2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 160525220) has the molecular formula C99H126Cl2F6N12O16S2 and a molecular weight of 1989.19 g/mol. Its IUPAC name is (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 160525220
• Molecular Formula: C99H126Cl2F6N12O16S2
• Molecular Weight: 1989.19 g/mol
• Exact Mass: 1986.81
• IUPAC Name: (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1CC1(CC(=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](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1CC1(CC(=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](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C50H64ClF3N6O8S.C49H62ClF3N6O8S/c1-8-31-23-49(31,46(64)65-7)24-39(61)38-20-33(25-60(38)45(63)35(48(4,5)6)21-42(62)68-32-18-29-17-30(29)19-32)67-41-22-36(37-26-69-47(57-37)55-28(2)3)56-44-34(41)9-10-40(43(44)51)66-16-15-58-11-13-59(14-12-58)27-50(52,53)54;1-7-30-22-48(30,45(63)64)23-38(60)37-19-32(24-59(37)44(62)34(47(4,5)6)20-41(61)67-31-17-28-16-29(28)18-31)66-40-21-35(36-25-68-46(56-36)54-27(2)3)55-43-33(40)8-9-39(42(43)50)65-15-14-57-10-12-58(13-11-57)26-49(51,52)53/h8-10,22,26,28-33,35,38H,1,11-21,23-25,27H2,2-7H3,(H,55,57);7-9,21,25,27-32,34,37H,1,10-20,22-24,26H2,2-6H3,(H,54,56)(H,63,64)/t29-,30+,31-,32?,33-,35-,38+,49?;28-,29+,30-,31?,32-,34-,37+,48?/m11/s1
• InChIKey: QUUKLRPKVPZPEB-GTZRLEEVSA-N
• XLogP: 16.83
• TPSA: 316.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.19
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	3
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 (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 160525220) is (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1CC1(CC(=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](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.C=C[C@@H]1CC1(CC(=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](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.

What is the InChIKey of (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is QUUKLRPKVPZPEB-GTZRLEEVSA-N. The full InChI is InChI=1S/C50H64ClF3N6O8S.C49H62ClF3N6O8S/c1-8-31-23-49(31,46(64)65-7)24-39(61)38-20-33(25-60(38)45(63)35(48(4,5)6)21-42(62)68-32-18-29-17-30(29)19-32)67-41-22-36(37-26-69-47(57-37)55-28(2)3)56-44-34(41)9-10-40(43(44)51)66-16-15-58-11-13-59(14-12-58)27-50(52,53)54;1-7-30-22-48(30,45(63)64)23-38(60)37-19-32(24-59(37)44(62)34(47(4,5)6)20-41(61)67-31-17-28-16-29(28)18-31)66-40-21-35(36-25-68-46(56-36)54-27(2)3)55-43-33(40)8-9-39(42(43)50)65-15-14-57-10-12-58(13-11-57)26-49(51,52)53/h8-10,22,26,28-33,35,38H,1,11-21,23-25,27H2,2-7H3,(H,55,57);7-9,21,25,27-32,34,37H,1,10-20,22-24,26H2,2-6H3,(H,54,56)(H,63,64)/t29-,30+,31-,32?,33-,35-,38+,49?;28-,29+,30-,31?,32-,34-,37+,48?/m11/s1.

What are the key properties of (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

(2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1989.19 g/mol, XLogP of 16.83, 38 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid;methyl (2S)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-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]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 160525220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).