dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate

C148H167Br5Cl3Cs2N25O29 — CID 159181447

IUPACdicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(C(=O)CCl)c(Br)c1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c(Br)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C32H28BrClN8O3.C27H31BrN4O4.C27H31BrN2O7.C22H23BrN4O2.C17H23NO4.C10H9BrClNO3.C10H7ClN4O2.CH2O3.2CH4.2Cs.H3N.H2O.H/c1-45-32(44)37-23-11-12-25(26(33)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(34)10-13-28(21)42-19-36-39-40-42;1-27(2,3)36-26(34)32-14-8-11-19(17-9-6-5-7-10-17)23(32)24-29-16-22(31-24)20-13-12-18(15-21(20)28)30-25(33)35-4;1-27(2,3)37-26(34)30-14-8-11-19(17-9-6-5-7-10-17)23(30)24(32)36-16-22(31)20-13-12-18(15-21(20)28)29-25(33)35-4;1-29-22(28)26-15-9-10-17(18(23)12-15)19-13-25-21(27-19)20-16(8-5-11-24-20)14-6-3-2-4-7-14;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-16-10(15)13-6-2-3-7(8(11)4-6)9(14)5-12;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;2-1-4-3;;;;;;;/h2-4,6-7,9-14,16-19,24,30H,5,8,15H2,1H3,(H,35,38)(H,37,44);5-7,9-10,12-13,15-16,19,23H,8,11,14H2,1-4H3,(H,29,31)(H,30,33);5-7,9-10,12-13,15,19,23H,8,11,14,16H2,1-4H3,(H,29,33);2-4,6-7,9-10,12-13,16,20,24H,5,8,11H2,1H3,(H,25,27)(H,26,28);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-4H,5H2,1H3,(H,13,15);1-6H,(H,16,17);1,3H;2*1H4;;;1H3;1H2;/q;;;;;;;;;;2*+1;;;-1/p-1/b14-9+;;;;;;4-1+;;;;;;;;/t24-,30-;2*19-,23-;16-,20-;13-,14-;;;;;;;;;;/m00000........../s1
InChIKeyDWSIXGVKRKEKLU-KOFDKVCCSA-M
MW3531.80 g/mol
LogP25.32
Rot. Bonds30

About dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate

dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate (PubChem CID 159181447) has the molecular formula C148H167Br5Cl3Cs2N25O29 and a molecular weight of 3531.80 g/mol. Its IUPAC name is dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate.

Molecular Properties

Compound Namedicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
PubChem CID159181447
Molecular FormulaC148H167Br5Cl3Cs2N25O29
Molecular Weight3531.80 g/mol
Exact Mass3523.55
IUPAC Namedicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(C(=O)CCl)c(Br)c1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c(Br)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C32H28BrClN8O3.C27H31BrN4O4.C27H31BrN2O7.C22H23BrN4O2.C17H23NO4.C10H9BrClNO3.C10H7ClN4O2.CH2O3.2CH4.2Cs.H3N.H2O.H/c1-45-32(44)37-23-11-12-25(26(33)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(34)10-13-28(21)42-19-36-39-40-42;1-27(2,3)36-26(34)32-14-8-11-19(17-9-6-5-7-10-17)23(32)24-29-16-22(31-24)20-13-12-18(15-21(20)28)30-25(33)35-4;1-27(2,3)37-26(34)30-14-8-11-19(17-9-6-5-7-10-17)23(30)24(32)36-16-22(31)20-13-12-18(15-21(20)28)29-25(33)35-4;1-29-22(28)26-15-9-10-17(18(23)12-15)19-13-25-21(27-19)20-16(8-5-11-24-20)14-6-3-2-4-7-14;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-16-10(15)13-6-2-3-7(8(11)4-6)9(14)5-12;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;2-1-4-3;;;;;;;/h2-4,6-7,9-14,16-19,24,30H,5,8,15H2,1H3,(H,35,38)(H,37,44);5-7,9-10,12-13,15-16,19,23H,8,11,14H2,1-4H3,(H,29,31)(H,30,33);5-7,9-10,12-13,15,19,23H,8,11,14,16H2,1-4H3,(H,29,33);2-4,6-7,9-10,12-13,16,20,24H,5,8,11H2,1H3,(H,25,27)(H,26,28);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-4H,5H2,1H3,(H,13,15);1-6H,(H,16,17);1,3H;2*1H4;;;1H3;1H2;/q;;;;;;;;;;2*+1;;;-1/p-1/b14-9+;;;;;;4-1+;;;;;;;;/t24-,30-;2*19-,23-;16-,20-;13-,14-;;;;;;;;;;/m00000........../s1
InChIKeyDWSIXGVKRKEKLU-KOFDKVCCSA-M
XLogP25.32
TPSA736.75 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003531.80
LogP ≤ 525.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate with MolForge

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Related Compounds

dicesium;azane;tert-butyl (2S,3S)-2-[5-(3-methoxycarbonylphenyl)-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(3-methoxycarbonylphenyl)-2-oxoethyl] (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;deuterio(fluoro)methane;hydride;methane;methyl 3-(2-bromoacetyl)benzoate;methyl 3-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate
CID 158227674
4-[[1-[4-(aminomethyl)-3-cyclopropylbenzoyl]-3-phenylpiperidine-2-carbonyl]amino]benzoic acid;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-2-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[3-phenyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)piperidin-1-yl]prop-2-en-1-one;methyl N-[3-bromo-4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 158258728
3-(2-amino-5-chlorophenyl)-5,6,7,8-tetrahydroquinoline-8-carboxylic acid;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;ethyl 3-(2-amino-5-chlorophenyl)-5,6,7,8-tetrahydroquinoline-8-carboxylate;ethyl 3-bromo-5,6,7,8-tetrahydroquinoline-8-carboxylate;[2-[4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 3-(2-amino-5-chlorophenyl)-5,6,7,8-tetrahydroquinoline-8-carboxylate;methyl N-[4-[2-[3-(2-amino-5-chlorophenyl)-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 158440100
CID 158704726
CID 158704726
tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;tert-butyl (2S,3S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;tert-butyl (2S,3S)-2-[4-[4-(methoxycarbonylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;bis((E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid);methane;methylboronic acid;bis(methyl N-[4-[5-chloro-2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate);methyl N-[4-[5-chloro-2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;methyl N-[4-[5-methyl-2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;molecular hydrogen
CID 161848509

Frequently Asked Questions

What is the IUPAC name of dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The IUPAC name of dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate (CID 159181447) is dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate.
What is the SMILES notation for dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The canonical SMILES for dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate is C.C.CC(C)(C)OC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C(=O)O.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@@H]3[C@H](c4ccccc4)CCCN3C(=O)OC(C)(C)C)[nH]2)c(Br)c1.COC(=O)Nc1ccc(-c2cnc([C@H]3NCCC[C@H]3c3ccccc3)[nH]2)c(Br)c1.COC(=O)Nc1ccc(C(=O)CCl)c(Br)c1.COC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2[C@H](c3ccccc3)CCCN2C(=O)OC(C)(C)C)c(Br)c1.N.O.O=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
The InChIKey is DWSIXGVKRKEKLU-KOFDKVCCSA-M. The full InChI is InChI=1S/C32H28BrClN8O3.C27H31BrN4O4.C27H31BrN2O7.C22H23BrN4O2.C17H23NO4.C10H9BrClNO3.C10H7ClN4O2.CH2O3.2CH4.2Cs.H3N.H2O.H/c1-45-32(44)37-23-11-12-25(26(33)17-23)27-18-35-31(38-27)30-24(20-6-3-2-4-7-20)8-5-15-41(30)29(43)14-9-21-16-22(34)10-13-28(21)42-19-36-39-40-42;1-27(2,3)36-26(34)32-14-8-11-19(17-9-6-5-7-10-17)23(32)24-29-16-22(31-24)20-13-12-18(15-21(20)28)30-25(33)35-4;1-27(2,3)37-26(34)30-14-8-11-19(17-9-6-5-7-10-17)23(30)24(32)36-16-22(31)20-13-12-18(15-21(20)28)29-25(33)35-4;1-29-22(28)26-15-9-10-17(18(23)12-15)19-13-25-21(27-19)20-16(8-5-11-24-20)14-6-3-2-4-7-14;1-17(2,3)22-16(21)18-11-7-10-13(14(18)15(19)20)12-8-5-4-6-9-12;1-16-10(15)13-6-2-3-7(8(11)4-6)9(14)5-12;11-8-2-3-9(15-6-12-13-14-15)7(5-8)1-4-10(16)17;2-1-4-3;;;;;;;/h2-4,6-7,9-14,16-19,24,30H,5,8,15H2,1H3,(H,35,38)(H,37,44);5-7,9-10,12-13,15-16,19,23H,8,11,14H2,1-4H3,(H,29,31)(H,30,33);5-7,9-10,12-13,15,19,23H,8,11,14,16H2,1-4H3,(H,29,33);2-4,6-7,9-10,12-13,16,20,24H,5,8,11H2,1H3,(H,25,27)(H,26,28);4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20);2-4H,5H2,1H3,(H,13,15);1-6H,(H,16,17);1,3H;2*1H4;;;1H3;1H2;/q;;;;;;;;;;2*+1;;;-1/p-1/b14-9+;;;;;;4-1+;;;;;;;;/t24-,30-;2*19-,23-;16-,20-;13-,14-;;;;;;;;;;/m00000........../s1.
What are the key properties of dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate?
dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate has a molecular weight of 3531.80 g/mol, XLogP of 25.32, 30 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;azane;2-O-[2-[2-bromo-4-(methoxycarbonylamino)phenyl]-2-oxoethyl] 1-O-tert-butyl (2S,3S)-3-phenylpiperidine-1,2-dicarboxylate;tert-butyl (2S,3S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-phenylpiperidine-1-carboxylate;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoic acid;hydride;methane;methyl N-[3-bromo-4-(2-chloroacetyl)phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;methyl N-[3-bromo-4-[2-[(2S,3S)-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid;oxido formate;hydrate is sourced from PubChem (CID 159181447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).