[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)

C255H438F12I4N44O55Pt4-16 — CID 162016309

IUPAC[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)
SMILESC.C.C.C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]([NH-])[C@H]1[NH-].I[Pt].I[Pt].I[Pt].I[Pt].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH-]CC(O)C[NH-].[NH-]C[C@@H]1CC[C@H]1C[NH-].[NH-][C@H]1[C@H](O)[C@@H](CO)CC(O)[C@@H]1[NH-]
InChIInChI=1S/4C53H92N9O10.C15H20N2O3.C7H14N2O3.C6H12N2.C3H8N2O.4C2HF3O2.4CH4.4HI.4Pt/c4*1-13-37(6)47(61(10)52(67)45(35(2)3)59-51(66)46(36(4)5)60(8)9)43(69-11)33-44(63)62-27-17-20-42(62)48(70-12)38(7)49(64)58-41(32-39-18-15-14-16-19-39)50(65)55-25-28-71-30-31-72-29-26-56-53(68)57-34-40-21-23-54-24-22-40;1-18-11-7-10-8-19-15(9-5-3-2-4-6-9)20-14(10)13(17)12(11)16;8-5-4(11)1-3(2-10)7(12)6(5)9;7-3-5-1-2-6(5)4-8;4-1-3(6)2-5;4*3-2(4,5)1(6)7;;;;;;;;;;;;/h4*14-16,18-19,35-38,40-43,45-48H,13,17,20-34H2,1-12H3,(H,55,65)(H,58,64)(H,59,66)(H2,56,57,68);2-6,10-17H,7-8H2,1H3;3-12H,1-2H2;5-8H,1-4H2;3-6H,1-2H2;4*(H,6,7);4*1H4;4*1H;;;;/q4*-1;4*-2;;;;;;;;;;;;;4*+1/p-8/t4*37-,38+,41-,42-,43+,45-,46-,47-,48+;10-,11-,12+,13-,14-,15?;3-,4?,5+,6-,7-;5-,6-;;;;;;;;;;;;;;;;;/m0000110................./s1
InChIKeyLETADSSMBIVRNB-ICONKBTESA-F
MW6516.47 g/mol
LogP22.75
Rot. Bonds135

About [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)

[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) (PubChem CID 162016309) has the molecular formula C255H438F12I4N44O55Pt4-16 and a molecular weight of 6516.47 g/mol. Its IUPAC name is [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)
PubChem CID162016309
Molecular FormulaC255H438F12I4N44O55Pt4-16
Molecular Weight6516.47 g/mol
Exact Mass6512.75
IUPAC Name[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)
SMILESC.C.C.C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]([NH-])[C@H]1[NH-].I[Pt].I[Pt].I[Pt].I[Pt].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH-]CC(O)C[NH-].[NH-]C[C@@H]1CC[C@H]1C[NH-].[NH-][C@H]1[C@H](O)[C@@H](CO)CC(O)[C@@H]1[NH-]
InChIInChI=1S/4C53H92N9O10.C15H20N2O3.C7H14N2O3.C6H12N2.C3H8N2O.4C2HF3O2.4CH4.4HI.4Pt/c4*1-13-37(6)47(61(10)52(67)45(35(2)3)59-51(66)46(36(4)5)60(8)9)43(69-11)33-44(63)62-27-17-20-42(62)48(70-12)38(7)49(64)58-41(32-39-18-15-14-16-19-39)50(65)55-25-28-71-30-31-72-29-26-56-53(68)57-34-40-21-23-54-24-22-40;1-18-11-7-10-8-19-15(9-5-3-2-4-6-9)20-14(10)13(17)12(11)16;8-5-4(11)1-3(2-10)7(12)6(5)9;7-3-5-1-2-6(5)4-8;4-1-3(6)2-5;4*3-2(4,5)1(6)7;;;;;;;;;;;;/h4*14-16,18-19,35-38,40-43,45-48H,13,17,20-34H2,1-12H3,(H,55,65)(H,58,64)(H,59,66)(H2,56,57,68);2-6,10-17H,7-8H2,1H3;3-12H,1-2H2;5-8H,1-4H2;3-6H,1-2H2;4*(H,6,7);4*1H4;4*1H;;;;/q4*-1;4*-2;;;;;;;;;;;;;4*+1/p-8/t4*37-,38+,41-,42-,43+,45-,46-,47-,48+;10-,11-,12+,13-,14-,15?;3-,4?,5+,6-,7-;5-,6-;;;;;;;;;;;;;;;;;/m0000110................./s1
InChIKeyLETADSSMBIVRNB-ICONKBTESA-F
XLogP22.75
TPSA1352.77 Ų
H-Bond Donors24
H-Bond Acceptors59
Rotatable Bonds135
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006516.47
LogP ≤ 522.75
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1059

Analyze [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) with MolForge

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Launch Full Analysis

Related Compounds

2-azanidylethyl(2-hydroxyethyl)azanide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;iodoplatinum
CID 156676050
3-azanidylpropylazanide;(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;iodoplatinum
CID 156676054
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-ium-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 142609870
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[2-[2-[2-(tert-butylamino)oxyethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 155639821
prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 90090758
2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 87277112
3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-aminopropanoate
CID 71140516
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294994
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294945
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[[4-(propan-2-ylamino)phenyl]methylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294996
(2S)-5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-oxopentanoic acid;3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]propanoate
CID 167674638

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)?
The IUPAC name of [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) (CID 162016309) is [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate).
What is the SMILES notation for [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)?
The canonical SMILES for [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) is C.C.C.C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)NCC1CC[N-]CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.CO[C@@H]1C[C@@H]2COC(c3ccccc3)O[C@H]2[C@H]([NH-])[C@H]1[NH-].I[Pt].I[Pt].I[Pt].I[Pt].O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[NH-]CC(O)C[NH-].[NH-]C[C@@H]1CC[C@H]1C[NH-].[NH-][C@H]1[C@H](O)[C@@H](CO)CC(O)[C@@H]1[NH-].
What is the InChIKey of [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)?
The InChIKey is LETADSSMBIVRNB-ICONKBTESA-F. The full InChI is InChI=1S/4C53H92N9O10.C15H20N2O3.C7H14N2O3.C6H12N2.C3H8N2O.4C2HF3O2.4CH4.4HI.4Pt/c4*1-13-37(6)47(61(10)52(67)45(35(2)3)59-51(66)46(36(4)5)60(8)9)43(69-11)33-44(63)62-27-17-20-42(62)48(70-12)38(7)49(64)58-41(32-39-18-15-14-16-19-39)50(65)55-25-28-71-30-31-72-29-26-56-53(68)57-34-40-21-23-54-24-22-40;1-18-11-7-10-8-19-15(9-5-3-2-4-6-9)20-14(10)13(17)12(11)16;8-5-4(11)1-3(2-10)7(12)6(5)9;7-3-5-1-2-6(5)4-8;4-1-3(6)2-5;4*3-2(4,5)1(6)7;;;;;;;;;;;;/h4*14-16,18-19,35-38,40-43,45-48H,13,17,20-34H2,1-12H3,(H,55,65)(H,58,64)(H,59,66)(H2,56,57,68);2-6,10-17H,7-8H2,1H3;3-12H,1-2H2;5-8H,1-4H2;3-6H,1-2H2;4*(H,6,7);4*1H4;4*1H;;;;/q4*-1;4*-2;;;;;;;;;;;;;4*+1/p-8/t4*37-,38+,41-,42-,43+,45-,46-,47-,48+;10-,11-,12+,13-,14-,15?;3-,4?,5+,6-,7-;5-,6-;;;;;;;;;;;;;;;;;/m0000110................./s1.
What are the key properties of [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate)?
[(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) has a molecular weight of 6516.47 g/mol, XLogP of 22.75, 135 rotatable bonds, 24 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8R,8aR)-7-azanidyl-6-methoxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-8-yl]azanide;[(1R,2R,3R,4R)-2-azanidyl-3,6-dihydroxy-4-(hydroxymethyl)cyclohexyl]azanide;(3-azanidyl-2-hydroxypropyl)azanide;[(1R,2R)-2-(azanidylmethyl)cyclobutyl]methylazanide;tetrakis((2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[2-[2-[2-(piperidin-1-id-4-ylmethylcarbamoylamino)ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide);iodoplatinum;methane;tetrakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 162016309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).