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

C285H309N45O53 — CID 160541367

IUPAC3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(C)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O.CC(NCc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2[nH]1.COCC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C37H37N5O6.C36H41N5O6.C33H37N5O6.C32H41N5O6.C31H33N5O7.2C30H31N5O6.2C28H29N5O5/c43-34(20-17-26-9-3-1-4-10-26)42(22-21-33-39-30-13-7-8-14-31(30)40-33)24-27-15-18-29(19-16-27)35(44)38-23-32(36(45)46)41-37(47)48-25-28-11-5-2-6-12-28;42-33(19-16-25-8-4-5-9-25)41(21-20-32-38-29-12-6-7-13-30(29)39-32)23-26-14-17-28(18-15-26)34(43)37-22-31(35(44)45)40-36(46)47-24-27-10-2-1-3-11-27;1-33(2,3)44-32(43)37-27(31(41)42)19-34-30(40)24-16-13-23(14-17-24)20-38(29(39)18-15-22-9-5-4-6-10-22)21-28-35-25-11-7-8-12-26(25)36-28;1-32(2,3)43-31(42)36-26(30(40)41)18-33-29(39)23-15-12-22(13-16-23)19-37(28(38)17-14-21-8-4-5-9-21)20-27-34-24-10-6-7-11-25(24)35-27;1-42-20-28(37)36(16-15-27-33-24-9-5-6-10-25(24)34-27)18-21-11-13-23(14-12-21)29(38)32-17-26(30(39)40)35-31(41)43-19-22-7-3-2-4-8-22;1-19(27-32-24-10-6-7-11-25(24)33-27)35(20(2)36)17-21-12-14-23(15-13-21)28(37)31-16-26(29(38)39)34-30(40)41-18-22-8-4-3-5-9-22;1-20(36)35(16-15-27-32-24-9-5-6-10-25(24)33-27)18-21-11-13-23(14-12-21)28(37)31-17-26(29(38)39)34-30(40)41-19-22-7-3-2-4-8-22;1-18(25-31-22-9-5-6-10-23(22)32-25)29-15-19-11-13-21(14-12-19)26(34)30-16-24(27(35)36)33-28(37)38-17-20-7-3-2-4-8-20;34-26(30-17-24(27(35)36)33-28(37)38-18-20-6-2-1-3-7-20)21-12-10-19(11-13-21)16-29-15-14-25-31-22-8-4-5-9-23(22)32-25/h1-16,18-19,32H,17,20-25H2,(H,38,44)(H,39,40)(H,41,47)(H,45,46);1-3,6-7,10-15,17-18,25,31H,4-5,8-9,16,19-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);4-14,16-17,27H,15,18-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,43)(H,41,42);6-7,10-13,15-16,21,26H,4-5,8-9,14,17-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,42)(H,40,41);2-14,26H,15-20H2,1H3,(H,32,38)(H,33,34)(H,35,41)(H,39,40);3-15,19,26H,16-18H2,1-2H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,26H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,18,24,29H,15-17H2,1H3,(H,30,34)(H,31,32)(H,33,37)(H,35,36);1-13,24,29H,14-18H2,(H,30,34)(H,31,32)(H,33,37)(H,35,36)
InChIKeyQWVHGKDYGFHZLS-UHFFFAOYSA-N
MW5212.87 g/mol
LogP35.76
Rot. Bonds114

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

3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160541367) has the molecular formula C285H309N45O53 and a molecular weight of 5212.87 g/mol. Its IUPAC name is 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID160541367
Molecular FormulaC285H309N45O53
Molecular Weight5212.87 g/mol
Exact Mass5209.29
IUPAC Name3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(C)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O.CC(NCc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2[nH]1.COCC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C37H37N5O6.C36H41N5O6.C33H37N5O6.C32H41N5O6.C31H33N5O7.2C30H31N5O6.2C28H29N5O5/c43-34(20-17-26-9-3-1-4-10-26)42(22-21-33-39-30-13-7-8-14-31(30)40-33)24-27-15-18-29(19-16-27)35(44)38-23-32(36(45)46)41-37(47)48-25-28-11-5-2-6-12-28;42-33(19-16-25-8-4-5-9-25)41(21-20-32-38-29-12-6-7-13-30(29)39-32)23-26-14-17-28(18-15-26)34(43)37-22-31(35(44)45)40-36(46)47-24-27-10-2-1-3-11-27;1-33(2,3)44-32(43)37-27(31(41)42)19-34-30(40)24-16-13-23(14-17-24)20-38(29(39)18-15-22-9-5-4-6-10-22)21-28-35-25-11-7-8-12-26(25)36-28;1-32(2,3)43-31(42)36-26(30(40)41)18-33-29(39)23-15-12-22(13-16-23)19-37(28(38)17-14-21-8-4-5-9-21)20-27-34-24-10-6-7-11-25(24)35-27;1-42-20-28(37)36(16-15-27-33-24-9-5-6-10-25(24)34-27)18-21-11-13-23(14-12-21)29(38)32-17-26(30(39)40)35-31(41)43-19-22-7-3-2-4-8-22;1-19(27-32-24-10-6-7-11-25(24)33-27)35(20(2)36)17-21-12-14-23(15-13-21)28(37)31-16-26(29(38)39)34-30(40)41-18-22-8-4-3-5-9-22;1-20(36)35(16-15-27-32-24-9-5-6-10-25(24)33-27)18-21-11-13-23(14-12-21)28(37)31-17-26(29(38)39)34-30(40)41-19-22-7-3-2-4-8-22;1-18(25-31-22-9-5-6-10-23(22)32-25)29-15-19-11-13-21(14-12-19)26(34)30-16-24(27(35)36)33-28(37)38-17-20-7-3-2-4-8-20;34-26(30-17-24(27(35)36)33-28(37)38-18-20-6-2-1-3-7-20)21-12-10-19(11-13-21)16-29-15-14-25-31-22-8-4-5-9-23(22)32-25/h1-16,18-19,32H,17,20-25H2,(H,38,44)(H,39,40)(H,41,47)(H,45,46);1-3,6-7,10-15,17-18,25,31H,4-5,8-9,16,19-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);4-14,16-17,27H,15,18-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,43)(H,41,42);6-7,10-13,15-16,21,26H,4-5,8-9,14,17-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,42)(H,40,41);2-14,26H,15-20H2,1H3,(H,32,38)(H,33,34)(H,35,41)(H,39,40);3-15,19,26H,16-18H2,1-2H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,26H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,18,24,29H,15-17H2,1H3,(H,30,34)(H,31,32)(H,33,37)(H,35,36);1-13,24,29H,14-18H2,(H,30,34)(H,31,32)(H,33,37)(H,35,36)
InChIKeyQWVHGKDYGFHZLS-UHFFFAOYSA-N
XLogP35.76
TPSA1376.15 Ų
H-Bond Donors38
H-Bond Acceptors55
Rotatable Bonds114
Heavy Atoms383
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005212.87
LogP ≤ 535.76
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1055

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

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Related Compounds

3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948233
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948320
3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948287
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 91350174
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 59948250
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
4-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-benzylbenzamide
CID 129067460
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 163905650
1-cyclohexylcyclohexan-1-amine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 137440162
4-(acetamidomethyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 17394585
CID 160797248
CID 160797248

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160541367) is 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)C(C)c1nc2ccccc2[nH]1.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O.CC(C)(C)OC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O.CC(NCc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2[nH]1.COCC(=O)N(CCc1nc2ccccc2[nH]1)Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCC2CCCC2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CN(CCc2nc3ccccc3[nH]2)C(=O)CCc2ccccc2)cc1)C(=O)O)OCc1ccccc1.O=C(NC(CNC(=O)c1ccc(CNCCc2nc3ccccc3[nH]2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QWVHGKDYGFHZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O6.C36H41N5O6.C33H37N5O6.C32H41N5O6.C31H33N5O7.2C30H31N5O6.2C28H29N5O5/c43-34(20-17-26-9-3-1-4-10-26)42(22-21-33-39-30-13-7-8-14-31(30)40-33)24-27-15-18-29(19-16-27)35(44)38-23-32(36(45)46)41-37(47)48-25-28-11-5-2-6-12-28;42-33(19-16-25-8-4-5-9-25)41(21-20-32-38-29-12-6-7-13-30(29)39-32)23-26-14-17-28(18-15-26)34(43)37-22-31(35(44)45)40-36(46)47-24-27-10-2-1-3-11-27;1-33(2,3)44-32(43)37-27(31(41)42)19-34-30(40)24-16-13-23(14-17-24)20-38(29(39)18-15-22-9-5-4-6-10-22)21-28-35-25-11-7-8-12-26(25)36-28;1-32(2,3)43-31(42)36-26(30(40)41)18-33-29(39)23-15-12-22(13-16-23)19-37(28(38)17-14-21-8-4-5-9-21)20-27-34-24-10-6-7-11-25(24)35-27;1-42-20-28(37)36(16-15-27-33-24-9-5-6-10-25(24)34-27)18-21-11-13-23(14-12-21)29(38)32-17-26(30(39)40)35-31(41)43-19-22-7-3-2-4-8-22;1-19(27-32-24-10-6-7-11-25(24)33-27)35(20(2)36)17-21-12-14-23(15-13-21)28(37)31-16-26(29(38)39)34-30(40)41-18-22-8-4-3-5-9-22;1-20(36)35(16-15-27-32-24-9-5-6-10-25(24)33-27)18-21-11-13-23(14-12-21)28(37)31-17-26(29(38)39)34-30(40)41-19-22-7-3-2-4-8-22;1-18(25-31-22-9-5-6-10-23(22)32-25)29-15-19-11-13-21(14-12-19)26(34)30-16-24(27(35)36)33-28(37)38-17-20-7-3-2-4-8-20;34-26(30-17-24(27(35)36)33-28(37)38-18-20-6-2-1-3-7-20)21-12-10-19(11-13-21)16-29-15-14-25-31-22-8-4-5-9-23(22)32-25/h1-16,18-19,32H,17,20-25H2,(H,38,44)(H,39,40)(H,41,47)(H,45,46);1-3,6-7,10-15,17-18,25,31H,4-5,8-9,16,19-24H2,(H,37,43)(H,38,39)(H,40,46)(H,44,45);4-14,16-17,27H,15,18-21H2,1-3H3,(H,34,40)(H,35,36)(H,37,43)(H,41,42);6-7,10-13,15-16,21,26H,4-5,8-9,14,17-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,42)(H,40,41);2-14,26H,15-20H2,1H3,(H,32,38)(H,33,34)(H,35,41)(H,39,40);3-15,19,26H,16-18H2,1-2H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,26H,15-19H2,1H3,(H,31,37)(H,32,33)(H,34,40)(H,38,39);2-14,18,24,29H,15-17H2,1H3,(H,30,34)(H,31,32)(H,33,37)(H,35,36);1-13,24,29H,14-18H2,(H,30,34)(H,31,32)(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 5212.87 g/mol, XLogP of 35.76, 114 rotatable bonds, 38 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160541367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).