(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate

C99H102Cl8N16O10 — CID 160583686

About (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate

(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate (PubChem CID 160583686) has the molecular formula C99H102Cl8N16O10 and a molecular weight of 1959.63 g/mol. Its IUPAC name is (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate.

Molecular Properties

• Compound Name: (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate
• PubChem CID: 160583686
• Molecular Formula: C99H102Cl8N16O10
• Molecular Weight: 1959.63 g/mol
• Exact Mass: 1954.55
• IUPAC Name: (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate
• SMILES: C#CCO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.C=CCO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)CO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.O=C(NCc1nc2ccccc2[nH]1)[C@@H]1[C@@H](OCc2ccccc2)CCN1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H26Cl2N4O2.C26H30Cl2N4O4.C23H24Cl2N4O2.C23H22Cl2N4O2/c28-20-11-10-19(21(29)14-20)16-33-13-12-24(35-17-18-6-2-1-3-7-18)26(33)27(34)30-15-25-31-22-8-4-5-9-23(22)32-25;1-26(2,3)36-23(33)15-35-21-10-11-32(14-16-8-9-17(27)12-18(16)28)24(21)25(34)29-13-22-30-19-6-4-5-7-20(19)31-22;2*1-2-11-31-20-9-10-29(14-15-7-8-16(24)12-17(15)25)22(20)23(30)26-13-21-27-18-5-3-4-6-19(18)28-21/h1-11,14,24,26H,12-13,15-17H2,(H,30,34)(H,31,32);4-9,12,21,24H,10-11,13-15H2,1-3H3,(H,29,34)(H,30,31);2-8,12,20,22H,1,9-11,13-14H2,(H,26,30)(H,27,28);1,3-8,12,20,22H,9-11,13-14H2,(H,26,30)(H,27,28)/t24-,26-;21-,24-;2*20-,22-/m0000/s1
• InChIKey: RCCNQGPLGAPVAJ-BCNLMGLXSA-N
• XLogP: 17.94
• TPSA: 307.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.63
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate?

The IUPAC name of (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate (CID 160583686) is (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate.

What is the SMILES notation for (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate?

The canonical SMILES for (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate is C#CCO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.C=CCO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)CO[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H]1C(=O)NCc1nc2ccccc2[nH]1.O=C(NCc1nc2ccccc2[nH]1)[C@@H]1[C@@H](OCc2ccccc2)CCN1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate?

The InChIKey is RCCNQGPLGAPVAJ-BCNLMGLXSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2.C26H30Cl2N4O4.C23H24Cl2N4O2.C23H22Cl2N4O2/c28-20-11-10-19(21(29)14-20)16-33-13-12-24(35-17-18-6-2-1-3-7-18)26(33)27(34)30-15-25-31-22-8-4-5-9-23(22)32-25;1-26(2,3)36-23(33)15-35-21-10-11-32(14-16-8-9-17(27)12-18(16)28)24(21)25(34)29-13-22-30-19-6-4-5-7-20(19)31-22;2*1-2-11-31-20-9-10-29(14-15-7-8-16(24)12-17(15)25)22(20)23(30)26-13-21-27-18-5-3-4-6-19(18)28-21/h1-11,14,24,26H,12-13,15-17H2,(H,30,34)(H,31,32);4-9,12,21,24H,10-11,13-15H2,1-3H3,(H,29,34)(H,30,31);2-8,12,20,22H,1,9-11,13-14H2,(H,26,30)(H,27,28);1,3-8,12,20,22H,9-11,13-14H2,(H,26,30)(H,27,28)/t24-,26-;21-,24-;2*20-,22-/m0000/s1.

What are the key properties of (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate?

(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate has a molecular weight of 1959.63 g/mol, XLogP of 17.94, 31 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-phenylmethoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-enoxypyrrolidine-2-carboxamide;(2S,3S)-N-(1H-benzimidazol-2-ylmethyl)-1-[(2,4-dichlorophenyl)methyl]-3-prop-2-ynoxypyrrolidine-2-carboxamide;tert-butyl 2-[(2S,3S)-2-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 160583686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).