benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine

C200H211BrCl7F6N39O48 — CID 159753453

IUPACbenzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@@H](N)CC(=O)OCc3ccccc3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1.COC(=O)Nc1ccc(C(=O)CBr)cc1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.Cc1cnc(CN)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)CCc1cc(Cl)ccc1N1C=NNN1
InChIInChI=1S/C31H28Cl2N8O5.C26H29ClN4O6.C26H30N4O6.C26H30N2O9.C24H22Cl2N8O5.C21H21ClN4O4.C16H21NO6.C10H10BrNO3.C10H11ClN4O2.C6H9N3.C4F6O2/c1-45-31(44)35-23-11-7-20(8-12-23)28-29(33)38-30(37-28)24(16-27(43)46-17-19-5-3-2-4-6-19)36-26(42)14-9-21-15-22(32)10-13-25(21)41-18-34-39-40-41;1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4;1-26(2,3)36-25(33)30-20(14-22(31)35-16-17-8-6-5-7-9-17)23-27-15-21(29-23)18-10-12-19(13-11-18)28-24(32)34-4;1-26(2,3)37-25(33)28-20(14-22(30)35-15-17-8-6-5-7-9-17)23(31)36-16-21(29)18-10-12-19(13-11-18)27-24(32)34-4;1-39-24(38)28-16-6-2-13(3-7-16)21-22(26)31-23(30-21)17(11-20(36)37)29-19(35)9-4-14-10-15(25)5-8-18(14)34-12-27-32-33-34;1-29-21(28)24-15-9-7-14(8-10-15)18-19(22)26-20(25-18)16(23)11-17(27)30-12-13-5-3-2-4-6-13;1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-5-3-9-6(2-7)4-8-5;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,10-13,15,18,24H,9,14,16-17H2,1H3,(H,35,44)(H,36,42)(H,37,38);5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31);5-13,15,20H,14,16H2,1-4H3,(H,27,29)(H,28,32)(H,30,33);5-13,20H,14-16H2,1-4H3,(H,27,32)(H,28,33);2-3,5-8,10,12,17H,4,9,11H2,1H3,(H,28,38)(H,29,35)(H,30,31)(H,36,37);2-10,16H,11-12,23H2,1H3,(H,24,28)(H,25,26);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5H,6H2,1H3,(H,12,14);2-3,5-6,13-14H,1,4H2,(H,16,17);3-4H,2,7H2,1H3;/t24-;19-;2*20-;17-;16-;12-;;;;/m0000000..../s1
InChIKeyNDYJJNSMGURCTP-AUGDCENRSA-N
MW4371.18 g/mol
LogP34.65
Rot. Bonds70

About benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine

benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine (PubChem CID 159753453) has the molecular formula C200H211BrCl7F6N39O48 and a molecular weight of 4371.18 g/mol. Its IUPAC name is benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine
PubChem CID159753453
Molecular FormulaC200H211BrCl7F6N39O48
Molecular Weight4371.18 g/mol
Exact Mass4364.22
IUPAC Namebenzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@@H](N)CC(=O)OCc3ccccc3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1.COC(=O)Nc1ccc(C(=O)CBr)cc1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.Cc1cnc(CN)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)CCc1cc(Cl)ccc1N1C=NNN1
InChIInChI=1S/C31H28Cl2N8O5.C26H29ClN4O6.C26H30N4O6.C26H30N2O9.C24H22Cl2N8O5.C21H21ClN4O4.C16H21NO6.C10H10BrNO3.C10H11ClN4O2.C6H9N3.C4F6O2/c1-45-31(44)35-23-11-7-20(8-12-23)28-29(33)38-30(37-28)24(16-27(43)46-17-19-5-3-2-4-6-19)36-26(42)14-9-21-15-22(32)10-13-25(21)41-18-34-39-40-41;1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4;1-26(2,3)36-25(33)30-20(14-22(31)35-16-17-8-6-5-7-9-17)23-27-15-21(29-23)18-10-12-19(13-11-18)28-24(32)34-4;1-26(2,3)37-25(33)28-20(14-22(30)35-15-17-8-6-5-7-9-17)23(31)36-16-21(29)18-10-12-19(13-11-18)27-24(32)34-4;1-39-24(38)28-16-6-2-13(3-7-16)21-22(26)31-23(30-21)17(11-20(36)37)29-19(35)9-4-14-10-15(25)5-8-18(14)34-12-27-32-33-34;1-29-21(28)24-15-9-7-14(8-10-15)18-19(22)26-20(25-18)16(23)11-17(27)30-12-13-5-3-2-4-6-13;1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-5-3-9-6(2-7)4-8-5;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,10-13,15,18,24H,9,14,16-17H2,1H3,(H,35,44)(H,36,42)(H,37,38);5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31);5-13,15,20H,14,16H2,1-4H3,(H,27,29)(H,28,32)(H,30,33);5-13,20H,14-16H2,1-4H3,(H,27,32)(H,28,33);2-3,5-8,10,12,17H,4,9,11H2,1H3,(H,28,38)(H,29,35)(H,30,31)(H,36,37);2-10,16H,11-12,23H2,1H3,(H,24,28)(H,25,26);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5H,6H2,1H3,(H,12,14);2-3,5-6,13-14H,1,4H2,(H,16,17);3-4H,2,7H2,1H3;/t24-;19-;2*20-;17-;16-;12-;;;;/m0000000..../s1
InChIKeyNDYJJNSMGURCTP-AUGDCENRSA-N
XLogP34.65
TPSA1192.19 Ų
H-Bond Donors25
H-Bond Acceptors66
Rotatable Bonds70
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004371.18
LogP ≤ 534.65
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1066

Analyze benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine?
The IUPAC name of benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine (CID 159753453) is benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine.
What is the SMILES notation for benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine?
The canonical SMILES for benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]2)cc1.COC(=O)Nc1ccc(-c2nc([C@@H](N)CC(=O)OCc3ccccc3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)O)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1.COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1.COC(=O)Nc1ccc(C(=O)CBr)cc1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.Cc1cnc(CN)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(O)CCc1cc(Cl)ccc1N1C=NNN1.
What is the InChIKey of benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine?
The InChIKey is NDYJJNSMGURCTP-AUGDCENRSA-N. The full InChI is InChI=1S/C31H28Cl2N8O5.C26H29ClN4O6.C26H30N4O6.C26H30N2O9.C24H22Cl2N8O5.C21H21ClN4O4.C16H21NO6.C10H10BrNO3.C10H11ClN4O2.C6H9N3.C4F6O2/c1-45-31(44)35-23-11-7-20(8-12-23)28-29(33)38-30(37-28)24(16-27(43)46-17-19-5-3-2-4-6-19)36-26(42)14-9-21-15-22(32)10-13-25(21)41-18-34-39-40-41;1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4;1-26(2,3)36-25(33)30-20(14-22(31)35-16-17-8-6-5-7-9-17)23-27-15-21(29-23)18-10-12-19(13-11-18)28-24(32)34-4;1-26(2,3)37-25(33)28-20(14-22(30)35-15-17-8-6-5-7-9-17)23(31)36-16-21(29)18-10-12-19(13-11-18)27-24(32)34-4;1-39-24(38)28-16-6-2-13(3-7-16)21-22(26)31-23(30-21)17(11-20(36)37)29-19(35)9-4-14-10-15(25)5-8-18(14)34-12-27-32-33-34;1-29-21(28)24-15-9-7-14(8-10-15)18-19(22)26-20(25-18)16(23)11-17(27)30-12-13-5-3-2-4-6-13;1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;1-5-3-9-6(2-7)4-8-5;5-3(6,7)1(11)2(12)4(8,9)10/h2-8,10-13,15,18,24H,9,14,16-17H2,1H3,(H,35,44)(H,36,42)(H,37,38);5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31);5-13,15,20H,14,16H2,1-4H3,(H,27,29)(H,28,32)(H,30,33);5-13,20H,14-16H2,1-4H3,(H,27,32)(H,28,33);2-3,5-8,10,12,17H,4,9,11H2,1H3,(H,28,38)(H,29,35)(H,30,31)(H,36,37);2-10,16H,11-12,23H2,1H3,(H,24,28)(H,25,26);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5H,6H2,1H3,(H,12,14);2-3,5-6,13-14H,1,4H2,(H,16,17);3-4H,2,7H2,1H3;/t24-;19-;2*20-;17-;16-;12-;;;;/m0000000..../s1.
What are the key properties of benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine?
benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine has a molecular weight of 4371.18 g/mol, XLogP of 34.65, 70 rotatable bonds, 25 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoate;benzyl (3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;benzyl (3S)-3-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;4-O-benzyl 1-O-[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]propanoic acid;(3S)-3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione;methyl N-[4-(2-bromoacetyl)phenyl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid;(5-methylpyrazin-2-yl)methanamine is sourced from PubChem (CID 159753453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).