3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C257H313FN48O58S — CID 159278814

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC.C.CC(C)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2n1C.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(C)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)N[C@H](C(=O)OCC)C(C)C)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.Cn1c(CN(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)C(=O)NC2CCCCC2)nc2ccccc21
InChIInChI=1S/C35H40N6O6.C34H38N6O8.C32H42N6O8S.C32H42N6O8.C32H36N6O6.C31H33FN6O6.C30H38N6O8.C29H36N6O8.2CH4/c1-40-30-15-9-8-14-28(30)38-31(40)22-41(34(45)37-27-12-6-3-7-13-27)21-24-16-18-26(19-17-24)32(42)36-20-29(33(43)44)39-35(46)47-23-25-10-4-2-5-11-25;1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2;1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-5-7-16-46-32(44)36-25(29(40)41)17-33-28(39)22-14-12-21(13-15-22)18-38(19-26-34-23-10-8-9-11-24(23)35-26)31(43)37-27(20(3)4)30(42)45-6-2;1-21(2)34-31(42)38(19-28-35-25-11-7-8-12-27(25)37(28)3)18-22-13-15-24(16-14-22)29(39)33-17-26(30(40)41)36-32(43)44-20-23-9-5-4-6-10-23;1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27;1-4-6-15-44-30(42)35-24(27(38)39)16-31-26(37)21-13-11-20(12-14-21)17-36(29(41)32-19(3)28(40)43-5-2)18-25-33-22-9-7-8-10-23(22)34-25;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24;;/h2,4-5,8-11,14-19,27,29H,3,6-7,12-13,20-23H2,1H3,(H,36,42)(H,37,45)(H,39,46)(H,43,44);6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43);7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);8-15,20,25,27H,5-7,16-19H2,1-4H3,(H,33,39)(H,34,35)(H,36,44)(H,37,43)(H,40,41);4-16,21,26H,17-20H2,1-3H3,(H,33,39)(H,34,42)(H,36,43)(H,40,41);4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41);7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,37)(H,32,41)(H,33,34)(H,35,42)(H,38,39);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39);2*1H4/t;;;25?,27-;;;;;;/m...0....../s1
InChIKeyKYQPEAIUAOOLAN-XIQUNTKVSA-N
MW5053.67 g/mol
LogP31.85
Rot. Bonds116

About 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 159278814) has the molecular formula C257H313FN48O58S and a molecular weight of 5053.67 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID159278814
Molecular FormulaC257H313FN48O58S
Molecular Weight5053.67 g/mol
Exact Mass5050.27
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESC.C.CC(C)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2n1C.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(C)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)N[C@H](C(=O)OCC)C(C)C)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.Cn1c(CN(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)C(=O)NC2CCCCC2)nc2ccccc21
InChIInChI=1S/C35H40N6O6.C34H38N6O8.C32H42N6O8S.C32H42N6O8.C32H36N6O6.C31H33FN6O6.C30H38N6O8.C29H36N6O8.2CH4/c1-40-30-15-9-8-14-28(30)38-31(40)22-41(34(45)37-27-12-6-3-7-13-27)21-24-16-18-26(19-17-24)32(42)36-20-29(33(43)44)39-35(46)47-23-25-10-4-2-5-11-25;1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2;1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-5-7-16-46-32(44)36-25(29(40)41)17-33-28(39)22-14-12-21(13-15-22)18-38(19-26-34-23-10-8-9-11-24(23)35-26)31(43)37-27(20(3)4)30(42)45-6-2;1-21(2)34-31(42)38(19-28-35-25-11-7-8-12-27(25)37(28)3)18-22-13-15-24(16-14-22)29(39)33-17-26(30(40)41)36-32(43)44-20-23-9-5-4-6-10-23;1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27;1-4-6-15-44-30(42)35-24(27(38)39)16-31-26(37)21-13-11-20(12-14-21)17-36(29(41)32-19(3)28(40)43-5-2)18-25-33-22-9-7-8-10-23(22)34-25;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24;;/h2,4-5,8-11,14-19,27,29H,3,6-7,12-13,20-23H2,1H3,(H,36,42)(H,37,45)(H,39,46)(H,43,44);6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43);7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);8-15,20,25,27H,5-7,16-19H2,1-4H3,(H,33,39)(H,34,35)(H,36,44)(H,37,43)(H,40,41);4-16,21,26H,17-20H2,1-3H3,(H,33,39)(H,34,42)(H,36,43)(H,40,41);4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41);7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,37)(H,32,41)(H,33,34)(H,35,42)(H,38,39);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39);2*1H4/t;;;25?,27-;;;;;;/m...0....../s1
InChIKeyKYQPEAIUAOOLAN-XIQUNTKVSA-N
XLogP31.85
TPSA1435.78 Ų
H-Bond Donors38
H-Bond Acceptors61
Rotatable Bonds116
Heavy Atoms365
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005053.67
LogP ≤ 531.85
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1061

Analyze 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 159278814) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is C.C.CC(C)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2n1C.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(C)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)N[C@H](C(=O)OCC)C(C)C)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.Cn1c(CN(Cc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cc2)C(=O)NC2CCCCC2)nc2ccccc21.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is KYQPEAIUAOOLAN-XIQUNTKVSA-N. The full InChI is InChI=1S/C35H40N6O6.C34H38N6O8.C32H42N6O8S.C32H42N6O8.C32H36N6O6.C31H33FN6O6.C30H38N6O8.C29H36N6O8.2CH4/c1-40-30-15-9-8-14-28(30)38-31(40)22-41(34(45)37-27-12-6-3-7-13-27)21-24-16-18-26(19-17-24)32(42)36-20-29(33(43)44)39-35(46)47-23-25-10-4-2-5-11-25;1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2;1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-5-7-16-46-32(44)36-25(29(40)41)17-33-28(39)22-14-12-21(13-15-22)18-38(19-26-34-23-10-8-9-11-24(23)35-26)31(43)37-27(20(3)4)30(42)45-6-2;1-21(2)34-31(42)38(19-28-35-25-11-7-8-12-27(25)37(28)3)18-22-13-15-24(16-14-22)29(39)33-17-26(30(40)41)36-32(43)44-20-23-9-5-4-6-10-23;1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27;1-4-6-15-44-30(42)35-24(27(38)39)16-31-26(37)21-13-11-20(12-14-21)17-36(29(41)32-19(3)28(40)43-5-2)18-25-33-22-9-7-8-10-23(22)34-25;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24;;/h2,4-5,8-11,14-19,27,29H,3,6-7,12-13,20-23H2,1H3,(H,36,42)(H,37,45)(H,39,46)(H,43,44);6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43);7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);8-15,20,25,27H,5-7,16-19H2,1-4H3,(H,33,39)(H,34,35)(H,36,44)(H,37,43)(H,40,41);4-16,21,26H,17-20H2,1-3H3,(H,33,39)(H,34,42)(H,36,43)(H,40,41);4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41);7-14,19,24H,4-6,15-18H2,1-3H3,(H,31,37)(H,32,41)(H,33,34)(H,35,42)(H,38,39);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39);2*1H4/t;;;25?,27-;;;;;;/m...0....../s1.
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 5053.67 g/mol, XLogP of 31.85, 116 rotatable bonds, 38 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[cyclohexylcarbamoyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;methane;3-[[4-[[(1-methylbenzimidazol-2-yl)methyl-(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 159278814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).