1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide

C133H178Br2Cl2N12O27 — CID 158755497

About 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide

1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide (PubChem CID 158755497) has the molecular formula C133H178Br2Cl2N12O27 and a molecular weight of 2607.66 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide
• PubChem CID: 158755497
• Molecular Formula: C133H178Br2Cl2N12O27
• Molecular Weight: 2607.66 g/mol
• Exact Mass: 2603.07
• IUPAC Name: 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide
• SMILES: BrCc1ccc(CBr)cc1.CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1C(=O)O.ClCCl.NCCc1ccccc1.O=C(NCCc1ccccc1)[C@@H]1C[C@H](OCc2ccc(CO[C@@H]3CN[C@H](C(=O)NCCc4ccccc4)C3)cc2)CN1
• InChI: InChI=1S/C44H58N4O8.C34H42N4O4.C28H40N2O10.C10H17NO5.C8H8Br2.C8H11N.CH2Cl2/c1-43(2,3)55-41(51)47-27-35(25-37(47)39(49)45-23-21-31-13-9-7-10-14-31)53-29-33-17-19-34(20-18-33)30-54-36-26-38(48(28-36)42(52)56-44(4,5)6)40(50)46-24-22-32-15-11-8-12-16-32;39-33(35-17-15-25-7-3-1-4-8-25)31-19-29(21-37-31)41-23-27-11-13-28(14-12-27)24-42-30-20-32(38-22-30)34(40)36-18-16-26-9-5-2-6-10-26;1-27(2,3)39-25(35)29-13-19(11-21(29)23(31)32)37-15-17-7-9-18(10-8-17)16-38-20-12-22(24(33)34)30(14-20)26(36)40-28(4,5)6;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;9-5-7-1-2-8(6-10)4-3-7;9-7-6-8-4-2-1-3-5-8;2-1-3/h7-20,35-38H,21-30H2,1-6H3,(H,45,49)(H,46,50);1-14,29-32,37-38H,15-24H2,(H,35,39)(H,36,40);7-10,19-22H,11-16H2,1-6H3,(H,31,32)(H,33,34);6-7,12H,4-5H2,1-3H3,(H,13,14);1-4H,5-6H2;1-5H,6-7,9H2;1H2/t35-,36-,37-,38-;29-,30-,31-,32-;19-,20-,21-,22-;6-,7-;;;/m0000.../s1
• InChIKey: IOAGPQAHDFRYDI-IGKCPYQDSA-N
• XLogP: 19.26
• TPSA: 501.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2607.66
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide?

The IUPAC name of 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide (CID 158755497) is 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide?

The canonical SMILES for 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide is BrCc1ccc(CBr)cc1.CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1.CC(C)(C)OC(=O)N1C[C@@H](OCc2ccc(CO[C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)cc2)C[C@H]1C(=O)O.ClCCl.NCCc1ccccc1.O=C(NCCc1ccccc1)[C@@H]1C[C@H](OCc2ccc(CO[C@@H]3CN[C@H](C(=O)NCCc4ccccc4)C3)cc2)CN1.

What is the InChIKey of 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide?

The InChIKey is IOAGPQAHDFRYDI-IGKCPYQDSA-N. The full InChI is InChI=1S/C44H58N4O8.C34H42N4O4.C28H40N2O10.C10H17NO5.C8H8Br2.C8H11N.CH2Cl2/c1-43(2,3)55-41(51)47-27-35(25-37(47)39(49)45-23-21-31-13-9-7-10-14-31)53-29-33-17-19-34(20-18-33)30-54-36-26-38(48(28-36)42(52)56-44(4,5)6)40(50)46-24-22-32-15-11-8-12-16-32;39-33(35-17-15-25-7-3-1-4-8-25)31-19-29(21-37-31)41-23-27-11-13-28(14-12-27)24-42-30-20-32(38-22-30)34(40)36-18-16-26-9-5-2-6-10-26;1-27(2,3)39-25(35)29-13-19(11-21(29)23(31)32)37-15-17-7-9-18(10-8-17)16-38-20-12-22(24(33)34)30(14-20)26(36)40-28(4,5)6;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;9-5-7-1-2-8(6-10)4-3-7;9-7-6-8-4-2-1-3-5-8;2-1-3/h7-20,35-38H,21-30H2,1-6H3,(H,45,49)(H,46,50);1-14,29-32,37-38H,15-24H2,(H,35,39)(H,36,40);7-10,19-22H,11-16H2,1-6H3,(H,31,32)(H,33,34);6-7,12H,4-5H2,1-3H3,(H,13,14);1-4H,5-6H2;1-5H,6-7,9H2;1H2/t35-,36-,37-,38-;29-,30-,31-,32-;19-,20-,21-,22-;6-,7-;;;/m0000.../s1.

What are the key properties of 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide?

1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide has a molecular weight of 2607.66 g/mol, XLogP of 19.26, 41 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis(bromomethyl)benzene;tert-butyl (2S,4S)-4-[[4-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4S)-4-[[4-[[(3S,5S)-5-carboxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;dichloromethane;(2S,4S)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;2-phenylethanamine;(2S,4S)-N-(2-phenylethyl)-4-[[4-[[(3S,5S)-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]oxymethyl]phenyl]methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158755497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).