methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C110H136F9N13O16S — CID 159147790

About methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 159147790) has the molecular formula C110H136F9N13O16S and a molecular weight of 2099.42 g/mol. Its IUPAC name is methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 159147790
• Molecular Formula: C110H136F9N13O16S
• Molecular Weight: 2099.42 g/mol
• Exact Mass: 2097.98
• IUPAC Name: methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• SMILES: C.C.C.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3n2CC)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C41H45F3N4O6.C34H42F3N5O5.C32H37F3N4O5S.3CH4/c1-7-25-22-40(25,38(51)53-6)47-36(49)33-20-29(23-48(33)37(50)35(39(2,3)4)45-27-15-11-14-26(18-27)41(42,43)44)54-34-21-31(24-12-9-8-10-13-24)46-32-19-28(52-5)16-17-30(32)34;1-7-20-18-33(20,30(45)46-6)40-28(43)26-17-23(47-31-39-24-14-9-10-15-25(24)41(31)8-2)19-42(26)29(44)27(32(3,4)5)38-22-13-11-12-21(16-22)34(35,36)37;1-6-18-16-31(18,28(42)43-5)38-26(40)23-15-21(44-29-37-22-12-7-8-13-24(22)45-29)17-39(23)27(41)25(30(2,3)4)36-20-11-9-10-19(14-20)32(33,34)35;;;/h8-19,21,25,29,33,35,45H,7,20,22-23H2,1-6H3,(H,47,49);9-16,20,23,26-27,38H,7-8,17-19H2,1-6H3,(H,40,43);7-14,18,21,23,25,36H,6,15-17H2,1-5H3,(H,38,40);3*1H4/t25-,29-,33+,35-,40-;20-,23-,26+,27-,33?;18-,21-,23+,25-,31?;;;/m111.../s1
• InChIKey: KIXCYICXYPDLCW-BNTJDANTSA-N
• XLogP: 20.23
• TPSA: 343.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2099.42
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 159147790) is methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is C.C.C.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3n2CC)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.CC[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3s2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.

What is the InChIKey of methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is KIXCYICXYPDLCW-BNTJDANTSA-N. The full InChI is InChI=1S/C41H45F3N4O6.C34H42F3N5O5.C32H37F3N4O5S.3CH4/c1-7-25-22-40(25,38(51)53-6)47-36(49)33-20-29(23-48(33)37(50)35(39(2,3)4)45-27-15-11-14-26(18-27)41(42,43)44)54-34-21-31(24-12-9-8-10-13-24)46-32-19-28(52-5)16-17-30(32)34;1-7-20-18-33(20,30(45)46-6)40-28(43)26-17-23(47-31-39-24-14-9-10-15-25(24)41(31)8-2)19-42(26)29(44)27(32(3,4)5)38-22-13-11-12-21(16-22)34(35,36)37;1-6-18-16-31(18,28(42)43-5)38-26(40)23-15-21(44-29-37-22-12-7-8-13-24(22)45-29)17-39(23)27(41)25(30(2,3)4)36-20-11-9-10-19(14-20)32(33,34)35;;;/h8-19,21,25,29,33,35,45H,7,20,22-23H2,1-6H3,(H,47,49);9-16,20,23,26-27,38H,7-8,17-19H2,1-6H3,(H,40,43);7-14,18,21,23,25,36H,6,15-17H2,1-5H3,(H,38,40);3*1H4/t25-,29-,33+,35-,40-;20-,23-,26+,27-,33?;18-,21-,23+,25-,31?;;;/m111.../s1.

What are the key properties of methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 2099.42 g/mol, XLogP of 20.23, 30 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (2R)-1-[[(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;methyl (2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(1-ethylbenzimidazol-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 159147790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).