acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride

C168H275ClN38O33 — CID 159233314

IUPACacetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(=O)O.Cl.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CCCC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CN(CC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)C(=O)CCOCCOCCOCCOCC#C)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[N-]=[N+]=NCCOC(=O)CCCC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C70H111N15O14.C59H94N14O9.C25H39N3O4.C9H14N6O4.C2H4O2.3CH4.ClH/c1-17-22-50-43-54(45-71)84(65(91)98-67(6,7)8)61(50)63(69(12,13)29-19-3)75-56(86)26-24-52-46-82(79-77-52)33-31-73-58(88)48-81(60(90)28-36-95-38-40-97-42-41-96-39-37-94-35-21-5)49-59(89)74-32-34-83-47-53(78-80-83)25-27-57(87)76-64(70(14,93-16)30-20-4)62-51(23-18-2)44-55(72-15)85(62)66(92)99-68(9,10)11;1-16-21-40-35-44(37-60)72(54(78)81-56(5,6)7)50(40)52(58(11,12)29-18-3)64-48(76)27-25-42-38-70(68-66-42)33-31-62-46(74)23-20-24-47(75)63-32-34-71-39-43(67-69-71)26-28-49(77)65-53(59(13,80-15)30-19-4)51-41(22-17-2)36-45(61-14)73(51)55(79)82-57(8,9)10;1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6;10-14-12-4-6-18-8(16)2-1-3-9(17)19-7-5-13-15-11;1-2(3)4;;;;/h5,17-18,22-23,46-47,50-51,54-55,61-64H,19-20,24-44,48-49H2,1-4,6-14,16H3,(H,73,88)(H,74,89)(H,75,86)(H,76,87);16-17,21-22,38-41,44-45,50-53H,18-20,23-36H2,1-13,15H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77);1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29);1-7H2;1H3,(H,3,4);3*1H4;1H/b22-17-,23-18-;21-16-,22-17-;14-11-;;;;;;/t50-,51-,54-,55-,61-,62-,63-,64-,70+;40-,41-,44-,45-,50-,51-,52-,53-,59+;18-,19-,21-,22-,25+;;;;;;/m111....../s1
InChIKeyPDKNJKRQLRDNND-RCOMIXAQSA-N
MW3390.73 g/mol
LogP22.33
Rot. Bonds90

About acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride

acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride (PubChem CID 159233314) has the molecular formula C168H275ClN38O33 and a molecular weight of 3390.73 g/mol. Its IUPAC name is acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Nameacetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride
PubChem CID159233314
Molecular FormulaC168H275ClN38O33
Molecular Weight3390.73 g/mol
Exact Mass3388.07
IUPAC Nameacetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(=O)O.Cl.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CCCC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CN(CC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)C(=O)CCOCCOCCOCCOCC#C)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[N-]=[N+]=NCCOC(=O)CCCC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C70H111N15O14.C59H94N14O9.C25H39N3O4.C9H14N6O4.C2H4O2.3CH4.ClH/c1-17-22-50-43-54(45-71)84(65(91)98-67(6,7)8)61(50)63(69(12,13)29-19-3)75-56(86)26-24-52-46-82(79-77-52)33-31-73-58(88)48-81(60(90)28-36-95-38-40-97-42-41-96-39-37-94-35-21-5)49-59(89)74-32-34-83-47-53(78-80-83)25-27-57(87)76-64(70(14,93-16)30-20-4)62-51(23-18-2)44-55(72-15)85(62)66(92)99-68(9,10)11;1-16-21-40-35-44(37-60)72(54(78)81-56(5,6)7)50(40)52(58(11,12)29-18-3)64-48(76)27-25-42-38-70(68-66-42)33-31-62-46(74)23-20-24-47(75)63-32-34-71-39-43(67-69-71)26-28-49(77)65-53(59(13,80-15)30-19-4)51-41(22-17-2)36-45(61-14)73(51)55(79)82-57(8,9)10;1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6;10-14-12-4-6-18-8(16)2-1-3-9(17)19-7-5-13-15-11;1-2(3)4;;;;/h5,17-18,22-23,46-47,50-51,54-55,61-64H,19-20,24-44,48-49H2,1-4,6-14,16H3,(H,73,88)(H,74,89)(H,75,86)(H,76,87);16-17,21-22,38-41,44-45,50-53H,18-20,23-36H2,1-13,15H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77);1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29);1-7H2;1H3,(H,3,4);3*1H4;1H/b22-17-,23-18-;21-16-,22-17-;14-11-;;;;;;/t50-,51-,54-,55-,61-,62-,63-,64-,70+;40-,41-,44-,45-,50-,51-,52-,53-,59+;18-,19-,21-,22-,25+;;;;;;/m111....../s1
InChIKeyPDKNJKRQLRDNND-RCOMIXAQSA-N
XLogP22.33
TPSA865.44 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds90
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003390.73
LogP ≤ 522.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride?
The IUPAC name of acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride (CID 159233314) is acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride?
The canonical SMILES for acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride is C.C.C.CC(=O)O.Cl.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CCCC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCc2cn(CCNC(=O)CN(CC(=O)NCCn3cc(CCC(=O)N[C@H]([C@H]4[C@H](/C=C\C)C[C@H](C#N)N4C(=O)OC(C)(C)C)C(C)(C)CCC)nn3)C(=O)CCOCCOCCOCCOCC#C)nn2)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.[N-]=[N+]=NCCOC(=O)CCCC(=O)OCCN=[N+]=[N-].
What is the InChIKey of acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride?
The InChIKey is PDKNJKRQLRDNND-RCOMIXAQSA-N. The full InChI is InChI=1S/C70H111N15O14.C59H94N14O9.C25H39N3O4.C9H14N6O4.C2H4O2.3CH4.ClH/c1-17-22-50-43-54(45-71)84(65(91)98-67(6,7)8)61(50)63(69(12,13)29-19-3)75-56(86)26-24-52-46-82(79-77-52)33-31-73-58(88)48-81(60(90)28-36-95-38-40-97-42-41-96-39-37-94-35-21-5)49-59(89)74-32-34-83-47-53(78-80-83)25-27-57(87)76-64(70(14,93-16)30-20-4)62-51(23-18-2)44-55(72-15)85(62)66(92)99-68(9,10)11;1-16-21-40-35-44(37-60)72(54(78)81-56(5,6)7)50(40)52(58(11,12)29-18-3)64-48(76)27-25-42-38-70(68-66-42)33-31-62-46(74)23-20-24-47(75)63-32-34-71-39-43(67-69-71)26-28-49(77)65-53(59(13,80-15)30-19-4)51-41(22-17-2)36-45(61-14)73(51)55(79)82-57(8,9)10;1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6;10-14-12-4-6-18-8(16)2-1-3-9(17)19-7-5-13-15-11;1-2(3)4;;;;/h5,17-18,22-23,46-47,50-51,54-55,61-64H,19-20,24-44,48-49H2,1-4,6-14,16H3,(H,73,88)(H,74,89)(H,75,86)(H,76,87);16-17,21-22,38-41,44-45,50-53H,18-20,23-36H2,1-13,15H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77);1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29);1-7H2;1H3,(H,3,4);3*1H4;1H/b22-17-,23-18-;21-16-,22-17-;14-11-;;;;;;/t50-,51-,54-,55-,61-,62-,63-,64-,70+;40-,41-,44-,45-,50-,51-,52-,53-,59+;18-,19-,21-,22-,25+;;;;;;/m111....../s1.
What are the key properties of acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride?
acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride has a molecular weight of 3390.73 g/mol, XLogP of 22.33, 90 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 159233314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).