tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid

C123H141N21O24 — CID 158604799

About tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid

tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 158604799) has the molecular formula C123H141N21O24 and a molecular weight of 2297.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 158604799
• Molecular Formula: C123H141N21O24
• Molecular Weight: 2297.60 g/mol
• Exact Mass: 2296.05
• IUPAC Name: tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)ccc1C)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CN)ccc1C)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CNC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)ccc1C)c1ccccc1
• InChI: InChI=1S/C41H47N7O8.C41H45N7O7.C24H28N4O5.C17H21N3O4/c1-24-15-16-26(21-29(24)45-37(51)32-14-10-19-47(32)38(52)34(46-39(53)55-5)25-11-7-6-8-12-25)33(49)23-42-36(50)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(54)56-41(2,3)4;1-24-15-16-26(21-29(24)45-36(49)32-14-10-19-47(32)38(50)34(46-39(51)53-5)25-11-7-6-8-12-25)33-23-42-37(54-33)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(52)55-41(2,3)4;1-15-10-11-17(20(29)14-25)13-18(15)26-22(30)19-9-6-12-28(19)23(31)21(27-24(32)33-2)16-7-4-3-5-8-16;1-17(2,3)24-16(23)20-8-4-5-13(20)14-18-11-7-6-10(15(21)22)9-12(11)19-14/h6-8,11-12,15-18,21-22,31-32,34H,9-10,13-14,19-20,23H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,53);6-8,11-12,15-18,21-23,31-32,34H,9-10,13-14,19-20H2,1-5H3,(H,43,44)(H,45,49)(H,46,51);3-5,7-8,10-11,13,19,21H,6,9,12,14,25H2,1-2H3,(H,26,30)(H,27,32);6-7,9,13H,4-5,8H2,1-3H3,(H,18,19)(H,21,22)/t2*31-,32-,34+;19-,21+;13-/m0000/s1
• InChIKey: HWBUHOHIIRKHFA-INCMIEHASA-N
• XLogP: 18.37
• TPSA: 590.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.60
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 158604799) is tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(C(=O)O)cc2[nH]1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cnc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)ccc1C)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CN)ccc1C)c1ccccc1.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)CNC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)ccc1C)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is HWBUHOHIIRKHFA-INCMIEHASA-N. The full InChI is InChI=1S/C41H47N7O8.C41H45N7O7.C24H28N4O5.C17H21N3O4/c1-24-15-16-26(21-29(24)45-37(51)32-14-10-19-47(32)38(52)34(46-39(53)55-5)25-11-7-6-8-12-25)33(49)23-42-36(50)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(54)56-41(2,3)4;1-24-15-16-26(21-29(24)45-36(49)32-14-10-19-47(32)38(50)34(46-39(51)53-5)25-11-7-6-8-12-25)33-23-42-37(54-33)27-17-18-28-30(22-27)44-35(43-28)31-13-9-20-48(31)40(52)55-41(2,3)4;1-15-10-11-17(20(29)14-25)13-18(15)26-22(30)19-9-6-12-28(19)23(31)21(27-24(32)33-2)16-7-4-3-5-8-16;1-17(2,3)24-16(23)20-8-4-5-13(20)14-18-11-7-6-10(15(21)22)9-12(11)19-14/h6-8,11-12,15-18,21-22,31-32,34H,9-10,13-14,19-20,23H2,1-5H3,(H,42,50)(H,43,44)(H,45,51)(H,46,53);6-8,11-12,15-18,21-23,31-32,34H,9-10,13-14,19-20H2,1-5H3,(H,43,44)(H,45,49)(H,46,51);3-5,7-8,10-11,13,19,21H,6,9,12,14,25H2,1-2H3,(H,26,30)(H,27,32);6-7,9,13H,4-5,8H2,1-3H3,(H,18,19)(H,21,22)/t2*31-,32-,34+;19-,21+;13-/m0000/s1.

What are the key properties of tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid?

tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 2297.60 g/mol, XLogP of 18.37, 27 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[6-[[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-2-oxoethyl]carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(1R)-2-[(2S)-2-[[5-(2-aminoacetyl)-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158604799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).