3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C266H285N47O53 — CID 157376824

IUPAC3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O.CN(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C36H35N5O6.C34H38N6O6.C34H32N6O6.C30H31N5O7.C28H29N5O5.C27H33N5O7.C27H27N5O5.C26H31N5O6.C24H29N5O5/c42-33(20-17-25-9-3-1-4-10-25)41(23-32-38-29-13-7-8-14-30(29)39-32)22-26-15-18-28(19-16-26)34(43)37-21-31(35(44)45)40-36(46)47-24-27-11-5-2-6-12-27;2*41-31(35-19-29(32(42)43)39-34(45)46-22-24-9-3-1-4-10-24)25-17-15-23(16-18-25)20-40(33(44)36-26-11-5-2-6-12-26)21-30-37-27-13-7-8-14-28(27)38-30;1-41-19-27(36)35(17-26-32-23-9-5-6-10-24(23)33-26)16-20-11-13-22(14-12-20)28(37)31-15-25(29(38)39)34-30(40)42-18-21-7-3-2-4-8-21;1-33(17-25-30-22-9-5-6-10-23(22)31-25)16-19-11-13-21(14-12-19)26(34)29-15-24(27(35)36)32-28(37)38-18-20-7-3-2-4-8-20;1-27(2,3)39-26(37)31-21(25(35)36)13-28-24(34)18-11-9-17(10-12-18)14-32(23(33)16-38-4)15-22-29-19-7-5-6-8-20(19)30-22;33-25(29-15-23(26(34)35)32-27(36)37-17-19-6-2-1-3-7-19)20-12-10-18(11-13-20)14-28-16-24-30-21-8-4-5-9-22(21)31-24;1-16(32)31(15-22-28-19-7-5-6-8-20(19)29-22)14-17-9-11-18(12-10-17)23(33)27-13-21(24(34)35)30-25(36)37-26(2,3)4;1-24(2,3)34-23(33)29-19(22(31)32)13-26-21(30)16-10-8-15(9-11-16)12-25-14-20-27-17-6-4-5-7-18(17)28-20/h1-16,18-19,31H,17,20-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);1,3-4,7-10,13-18,26,29H,2,5-6,11-12,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);1-18,29H,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);2-14,25H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,24H,15-18H2,1H3,(H,29,34)(H,30,31)(H,32,37)(H,35,36);5-12,21H,13-16H2,1-4H3,(H,28,34)(H,29,30)(H,31,37)(H,35,36);1-13,23,28H,14-17H2,(H,29,33)(H,30,31)(H,32,36)(H,34,35);5-12,21H,13-15H2,1-4H3,(H,27,33)(H,28,29)(H,30,36)(H,34,35);4-11,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,28)(H,29,33)(H,31,32)
InChIKeyBKKNNTIZJRNDSN-UHFFFAOYSA-N
MW4988.48 g/mol
LogP31.40
Rot. Bonds102

About 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 157376824) has the molecular formula C266H285N47O53 and a molecular weight of 4988.48 g/mol. Its IUPAC name is 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID157376824
Molecular FormulaC266H285N47O53
Molecular Weight4988.48 g/mol
Exact Mass4985.11
IUPAC Name3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O.CN(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C36H35N5O6.C34H38N6O6.C34H32N6O6.C30H31N5O7.C28H29N5O5.C27H33N5O7.C27H27N5O5.C26H31N5O6.C24H29N5O5/c42-33(20-17-25-9-3-1-4-10-25)41(23-32-38-29-13-7-8-14-30(29)39-32)22-26-15-18-28(19-16-26)34(43)37-21-31(35(44)45)40-36(46)47-24-27-11-5-2-6-12-27;2*41-31(35-19-29(32(42)43)39-34(45)46-22-24-9-3-1-4-10-24)25-17-15-23(16-18-25)20-40(33(44)36-26-11-5-2-6-12-26)21-30-37-27-13-7-8-14-28(27)38-30;1-41-19-27(36)35(17-26-32-23-9-5-6-10-24(23)33-26)16-20-11-13-22(14-12-20)28(37)31-15-25(29(38)39)34-30(40)42-18-21-7-3-2-4-8-21;1-33(17-25-30-22-9-5-6-10-23(22)31-25)16-19-11-13-21(14-12-19)26(34)29-15-24(27(35)36)32-28(37)38-18-20-7-3-2-4-8-20;1-27(2,3)39-26(37)31-21(25(35)36)13-28-24(34)18-11-9-17(10-12-18)14-32(23(33)16-38-4)15-22-29-19-7-5-6-8-20(19)30-22;33-25(29-15-23(26(34)35)32-27(36)37-17-19-6-2-1-3-7-19)20-12-10-18(11-13-20)14-28-16-24-30-21-8-4-5-9-22(21)31-24;1-16(32)31(15-22-28-19-7-5-6-8-20(19)29-22)14-17-9-11-18(12-10-17)23(33)27-13-21(24(34)35)30-25(36)37-26(2,3)4;1-24(2,3)34-23(33)29-19(22(31)32)13-26-21(30)16-10-8-15(9-11-16)12-25-14-20-27-17-6-4-5-7-18(17)28-20/h1-16,18-19,31H,17,20-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);1,3-4,7-10,13-18,26,29H,2,5-6,11-12,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);1-18,29H,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);2-14,25H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,24H,15-18H2,1H3,(H,29,34)(H,30,31)(H,32,37)(H,35,36);5-12,21H,13-16H2,1-4H3,(H,28,34)(H,29,30)(H,31,37)(H,35,36);1-13,23,28H,14-17H2,(H,29,33)(H,30,31)(H,32,36)(H,34,35);5-12,21H,13-15H2,1-4H3,(H,27,33)(H,28,29)(H,30,36)(H,34,35);4-11,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,28)(H,29,33)(H,31,32)
InChIKeyBKKNNTIZJRNDSN-UHFFFAOYSA-N
XLogP31.40
TPSA1392.37 Ų
H-Bond Donors40
H-Bond Acceptors56
Rotatable Bonds102
Heavy Atoms366
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004988.48
LogP ≤ 531.40
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1056

Analyze 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 157376824) is 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O.CN(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.COCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is BKKNNTIZJRNDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O6.C34H38N6O6.C34H32N6O6.C30H31N5O7.C28H29N5O5.C27H33N5O7.C27H27N5O5.C26H31N5O6.C24H29N5O5/c42-33(20-17-25-9-3-1-4-10-25)41(23-32-38-29-13-7-8-14-30(29)39-32)22-26-15-18-28(19-16-26)34(43)37-21-31(35(44)45)40-36(46)47-24-27-11-5-2-6-12-27;2*41-31(35-19-29(32(42)43)39-34(45)46-22-24-9-3-1-4-10-24)25-17-15-23(16-18-25)20-40(33(44)36-26-11-5-2-6-12-26)21-30-37-27-13-7-8-14-28(27)38-30;1-41-19-27(36)35(17-26-32-23-9-5-6-10-24(23)33-26)16-20-11-13-22(14-12-20)28(37)31-15-25(29(38)39)34-30(40)42-18-21-7-3-2-4-8-21;1-33(17-25-30-22-9-5-6-10-23(22)31-25)16-19-11-13-21(14-12-19)26(34)29-15-24(27(35)36)32-28(37)38-18-20-7-3-2-4-8-20;1-27(2,3)39-26(37)31-21(25(35)36)13-28-24(34)18-11-9-17(10-12-18)14-32(23(33)16-38-4)15-22-29-19-7-5-6-8-20(19)30-22;33-25(29-15-23(26(34)35)32-27(36)37-17-19-6-2-1-3-7-19)20-12-10-18(11-13-20)14-28-16-24-30-21-8-4-5-9-22(21)31-24;1-16(32)31(15-22-28-19-7-5-6-8-20(19)29-22)14-17-9-11-18(12-10-17)23(33)27-13-21(24(34)35)30-25(36)37-26(2,3)4;1-24(2,3)34-23(33)29-19(22(31)32)13-26-21(30)16-10-8-15(9-11-16)12-25-14-20-27-17-6-4-5-7-18(17)28-20/h1-16,18-19,31H,17,20-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);1,3-4,7-10,13-18,26,29H,2,5-6,11-12,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);1-18,29H,19-22H2,(H,35,41)(H,36,44)(H,37,38)(H,39,45)(H,42,43);2-14,25H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,24H,15-18H2,1H3,(H,29,34)(H,30,31)(H,32,37)(H,35,36);5-12,21H,13-16H2,1-4H3,(H,28,34)(H,29,30)(H,31,37)(H,35,36);1-13,23,28H,14-17H2,(H,29,33)(H,30,31)(H,32,36)(H,34,35);5-12,21H,13-15H2,1-4H3,(H,27,33)(H,28,29)(H,30,36)(H,34,35);4-11,19,25H,12-14H2,1-3H3,(H,26,30)(H,27,28)(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 4988.48 g/mol, XLogP of 31.40, 102 rotatable bonds, 40 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(methyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 157376824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).