acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde

C170H202F3N27O26S8 — CID 159176178

IUPACacetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)OCc5ccccc5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C.N.O=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2.O=CC(F)(F)F
InChIInChI=1S/C43H47N7O5S2.C43H48N6O7S2.C35H41N7O3S2.C28H33N5O4.C15H17NO4S2.C2HF3O.C2H4O2.2CH4.H3N/c1-27(2)37(48-41(52)54-3)40(51)49-19-7-10-35(49)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-24-45-39(47-34)36-22-43(56-20-21-57-43)26-50(36)42(53)55-25-28-8-5-4-6-9-28;1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28;1-21(2)30(41-34(44)45-3)33(43)42-14-4-5-29(42)32-37-19-28(40-32)25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-36-31(39-27)26-17-35(20-38-26)46-15-16-47-35;1-17(2)25(32-28(36)37-3)27(35)33-14-4-5-23(33)26-30-16-22(31-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29;17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11;3-2(4,5)1-6;1-2(3)4;;;/h4-6,8-9,11-18,23-24,27,35-37H,7,10,19-22,25-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,52);4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53);6-13,18-19,21,26,29-30,38H,4-5,14-17,20H2,1-3H3,(H,36,39)(H,37,40)(H,41,44);6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,31)(H,32,36);1-5,12H,6-10H2,(H,17,18);1H;1H3,(H,3,4);2*1H4;1H3/t35?,36-,37-;34?,35-,37-;26-,29?,30-;23?,25-;12-;;;;;/m00000...../s1
InChIKeyYIYCXRMDLBPOEM-MARYXZKYSA-N
MW3353.18 g/mol
LogP30.36
Rot. Bonds41

About acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde

acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159176178) has the molecular formula C170H202F3N27O26S8 and a molecular weight of 3353.18 g/mol. Its IUPAC name is acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameacetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID159176178
Molecular FormulaC170H202F3N27O26S8
Molecular Weight3353.18 g/mol
Exact Mass3350.30
IUPAC Nameacetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)OCc5ccccc5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C.N.O=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2.O=CC(F)(F)F
InChIInChI=1S/C43H47N7O5S2.C43H48N6O7S2.C35H41N7O3S2.C28H33N5O4.C15H17NO4S2.C2HF3O.C2H4O2.2CH4.H3N/c1-27(2)37(48-41(52)54-3)40(51)49-19-7-10-35(49)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-24-45-39(47-34)36-22-43(56-20-21-57-43)26-50(36)42(53)55-25-28-8-5-4-6-9-28;1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28;1-21(2)30(41-34(44)45-3)33(43)42-14-4-5-29(42)32-37-19-28(40-32)25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-36-31(39-27)26-17-35(20-38-26)46-15-16-47-35;1-17(2)25(32-28(36)37-3)27(35)33-14-4-5-23(33)26-30-16-22(31-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29;17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11;3-2(4,5)1-6;1-2(3)4;;;/h4-6,8-9,11-18,23-24,27,35-37H,7,10,19-22,25-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,52);4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53);6-13,18-19,21,26,29-30,38H,4-5,14-17,20H2,1-3H3,(H,36,39)(H,37,40)(H,41,44);6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,31)(H,32,36);1-5,12H,6-10H2,(H,17,18);1H;1H3,(H,3,4);2*1H4;1H3/t35?,36-,37-;34?,35-,37-;26-,29?,30-;23?,25-;12-;;;;;/m00000...../s1
InChIKeyYIYCXRMDLBPOEM-MARYXZKYSA-N
XLogP30.36
TPSA723.22 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003353.18
LogP ≤ 530.36
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 159176178) is acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.C.CC(=O)O.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)OCc5ccccc5)SCCS6)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)OCc4ccccc4)SCCS5)cc3)cc2)[nH]1)C(C)C.N.O=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)SCCS2.O=CC(F)(F)F.
What is the InChIKey of acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is YIYCXRMDLBPOEM-MARYXZKYSA-N. The full InChI is InChI=1S/C43H47N7O5S2.C43H48N6O7S2.C35H41N7O3S2.C28H33N5O4.C15H17NO4S2.C2HF3O.C2H4O2.2CH4.H3N/c1-27(2)37(48-41(52)54-3)40(51)49-19-7-10-35(49)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-24-45-39(47-34)36-22-43(56-20-21-57-43)26-50(36)42(53)55-25-28-8-5-4-6-9-28;1-27(2)37(47-41(53)55-3)40(52)48-19-7-10-34(48)38-44-23-33(46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36(50)24-45-39(51)35-22-43(57-20-21-58-43)26-49(35)42(54)56-25-28-8-5-4-6-9-28;1-21(2)30(41-34(44)45-3)33(43)42-14-4-5-29(42)32-37-19-28(40-32)25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-36-31(39-27)26-17-35(20-38-26)46-15-16-47-35;1-17(2)25(32-28(36)37-3)27(35)33-14-4-5-23(33)26-30-16-22(31-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29;17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11;3-2(4,5)1-6;1-2(3)4;;;/h4-6,8-9,11-18,23-24,27,35-37H,7,10,19-22,25-26H2,1-3H3,(H,44,46)(H,45,47)(H,48,52);4-6,8-9,11-18,23,27,34-35,37H,7,10,19-22,24-26H2,1-3H3,(H,44,46)(H,45,51)(H,47,53);6-13,18-19,21,26,29-30,38H,4-5,14-17,20H2,1-3H3,(H,36,39)(H,37,40)(H,41,44);6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,31)(H,32,36);1-5,12H,6-10H2,(H,17,18);1H;1H3,(H,3,4);2*1H4;1H3/t35?,36-,37-;34?,35-,37-;26-,29?,30-;23?,25-;12-;;;;;/m00000...../s1.
What are the key properties of acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde?
acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 3353.18 g/mol, XLogP of 30.36, 41 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;benzyl (8S)-8-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate;methane;methyl N-[(2S)-1-[2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(8S)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(8S)-7-phenylmethoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159176178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).