lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide

C135H194BrLiN24NaO38- — CID 158646489

IUPAClithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide
SMILESC#CCN1C(=O)C=CC1=O.CCOC(=O)CCCBr.CCOC(=O)CCCN=[N+]=[N-].CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)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)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.O=C(O)CCCn1cc(CN2C(=O)C=CC2=O)nn1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Li+].[N-]=[N+]=NCCCC(=O)O.[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C53H75N7O11.C42H65N3O8.C11H12N4O4.C7H5NO2.C6H11BrO2.C6H11N3O2.C6H8O6.C4H7N3O2.Li.N3.Na.H2O/c1-9-33(4)49(44(70-7)29-48(66)58-24-13-17-41(58)51(71-8)34(5)42(61)27-37(53(68)69)25-35-15-11-10-12-16-35)56(6)52(67)40(32(2)3)28-43(62)50-36-19-20-39(26-36)60(50)47(65)18-14-23-57-30-38(54-55-57)31-59-45(63)21-22-46(59)64;1-9-26(4)39(44(6)41(49)32(25(2)3)23-35(47)38-29-17-18-31(21-29)43-38)36(52-7)24-37(48)45-19-13-16-33(45)40(53-8)27(5)34(46)22-30(42(50)51)20-28-14-11-10-12-15-28;16-9-3-4-10(17)15(9)7-8-6-14(13-12-8)5-1-2-11(18)19;1-2-5-8-6(9)3-4-7(8)10;1-2-9-6(8)4-3-5-7;1-2-11-6(10)4-3-5-8-9-7;7-1-2(8)5-3(9)4(10)6(11)12-5;5-7-6-3-1-2-4(8)9;;1-3-2;;/h10-12,15-16,21-22,30,32-34,36-37,39-41,44,49-51H,9,13-14,17-20,23-29,31H2,1-8H3,(H,68,69);10-12,14-15,25-27,29-33,36,38-40,43H,9,13,16-24H2,1-8H3,(H,50,51);3-4,6H,1-2,5,7H2,(H,18,19);1,3-4H,5H2;2-5H2,1H3;2-5H2,1H3;2,5,7-10H,1H2;1-3H2,(H,8,9);;;;1H2/q;;;;;;;;+1;-1;+1;/p-2/t33-,34-,36-,37+,39+,40-,41-,44+,49-,50-,51+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+;;;;;2-,5+;;;;;/m00....0...../s1
InChIKeySCNJOBBWXUHEQU-LTZYPYIYSA-L
MW2871.00 g/mol
LogP5.83
Rot. Bonds70

About lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide

lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide (PubChem CID 158646489) has the molecular formula C135H194BrLiN24NaO38- and a molecular weight of 2871.00 g/mol. Its IUPAC name is lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide.

Molecular Properties

Compound Namelithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide
PubChem CID158646489
Molecular FormulaC135H194BrLiN24NaO38-
Molecular Weight2871.00 g/mol
Exact Mass2868.32
IUPAC Namelithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide
SMILESC#CCN1C(=O)C=CC1=O.CCOC(=O)CCCBr.CCOC(=O)CCCN=[N+]=[N-].CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)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)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.O=C(O)CCCn1cc(CN2C(=O)C=CC2=O)nn1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Li+].[N-]=[N+]=NCCCC(=O)O.[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C53H75N7O11.C42H65N3O8.C11H12N4O4.C7H5NO2.C6H11BrO2.C6H11N3O2.C6H8O6.C4H7N3O2.Li.N3.Na.H2O/c1-9-33(4)49(44(70-7)29-48(66)58-24-13-17-41(58)51(71-8)34(5)42(61)27-37(53(68)69)25-35-15-11-10-12-16-35)56(6)52(67)40(32(2)3)28-43(62)50-36-19-20-39(26-36)60(50)47(65)18-14-23-57-30-38(54-55-57)31-59-45(63)21-22-46(59)64;1-9-26(4)39(44(6)41(49)32(25(2)3)23-35(47)38-29-17-18-31(21-29)43-38)36(52-7)24-37(48)45-19-13-16-33(45)40(53-8)27(5)34(46)22-30(42(50)51)20-28-14-11-10-12-15-28;16-9-3-4-10(17)15(9)7-8-6-14(13-12-8)5-1-2-11(18)19;1-2-5-8-6(9)3-4-7(8)10;1-2-9-6(8)4-3-5-7;1-2-11-6(10)4-3-5-8-9-7;7-1-2(8)5-3(9)4(10)6(11)12-5;5-7-6-3-1-2-4(8)9;;1-3-2;;/h10-12,15-16,21-22,30,32-34,36-37,39-41,44,49-51H,9,13-14,17-20,23-29,31H2,1-8H3,(H,68,69);10-12,14-15,25-27,29-33,36,38-40,43H,9,13,16-24H2,1-8H3,(H,50,51);3-4,6H,1-2,5,7H2,(H,18,19);1,3-4H,5H2;2-5H2,1H3;2-5H2,1H3;2,5,7-10H,1H2;1-3H2,(H,8,9);;;;1H2/q;;;;;;;;+1;-1;+1;/p-2/t33-,34-,36-,37+,39+,40-,41-,44+,49-,50-,51+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+;;;;;2-,5+;;;;;/m00....0...../s1
InChIKeySCNJOBBWXUHEQU-LTZYPYIYSA-L
XLogP5.83
TPSA890.41 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds70
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002871.00
LogP ≤ 55.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Analyze lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide with MolForge

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Related Compounds

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 162095881
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-N-methylsulfonyl-4-oxohexanamide
CID 158749431
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-[(3-aminophenyl)methyl]-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-hydroxy-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid;methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 158999303
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[3-(6-carboxy-5-methyl-4-oxohexoxy)propanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 162023437
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanamide
CID 157212891
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)methyl]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-N-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-4-oxohexanamide
CID 159250033
(2R,5R,6R)-2-benzyl-N-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonyl]-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide
CID 159147983
N-[1-[2-[5-(hydroxymethyl)-1-methoxy-2-methyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-(2-methyl-2-azabicyclo[2.2.1]heptan-3-yl)-4-oxo-2-propan-2-ylbutanamide
CID 158684369
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(3S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-3-fluoropyrrolidin-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 159231826
[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(1R,3S,4S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
CID 122636883
butoxy-[(2R,5R,6R)-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylhexan-2-yl]phosphinic acid
CID 158310811
(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 159092819

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide?
The IUPAC name of lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide (CID 158646489) is lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide.
What is the SMILES notation for lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide?
The canonical SMILES for lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide is C#CCN1C(=O)C=CC1=O.CCOC(=O)CCCBr.CCOC(=O)CCCN=[N+]=[N-].CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)CCCn1cc(CN2C(=O)C=CC2=O)nn1)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)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.O=C(O)CCCn1cc(CN2C(=O)C=CC2=O)nn1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Li+].[N-]=[N+]=NCCCC(=O)O.[N-]=[N+]=[N-].[Na+].[OH-].
What is the InChIKey of lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide?
The InChIKey is SCNJOBBWXUHEQU-LTZYPYIYSA-L. The full InChI is InChI=1S/C53H75N7O11.C42H65N3O8.C11H12N4O4.C7H5NO2.C6H11BrO2.C6H11N3O2.C6H8O6.C4H7N3O2.Li.N3.Na.H2O/c1-9-33(4)49(44(70-7)29-48(66)58-24-13-17-41(58)51(71-8)34(5)42(61)27-37(53(68)69)25-35-15-11-10-12-16-35)56(6)52(67)40(32(2)3)28-43(62)50-36-19-20-39(26-36)60(50)47(65)18-14-23-57-30-38(54-55-57)31-59-45(63)21-22-46(59)64;1-9-26(4)39(44(6)41(49)32(25(2)3)23-35(47)38-29-17-18-31(21-29)43-38)36(52-7)24-37(48)45-19-13-16-33(45)40(53-8)27(5)34(46)22-30(42(50)51)20-28-14-11-10-12-15-28;16-9-3-4-10(17)15(9)7-8-6-14(13-12-8)5-1-2-11(18)19;1-2-5-8-6(9)3-4-7(8)10;1-2-9-6(8)4-3-5-7;1-2-11-6(10)4-3-5-8-9-7;7-1-2(8)5-3(9)4(10)6(11)12-5;5-7-6-3-1-2-4(8)9;;1-3-2;;/h10-12,15-16,21-22,30,32-34,36-37,39-41,44,49-51H,9,13-14,17-20,23-29,31H2,1-8H3,(H,68,69);10-12,14-15,25-27,29-33,36,38-40,43H,9,13,16-24H2,1-8H3,(H,50,51);3-4,6H,1-2,5,7H2,(H,18,19);1,3-4H,5H2;2-5H2,1H3;2-5H2,1H3;2,5,7-10H,1H2;1-3H2,(H,8,9);;;;1H2/q;;;;;;;;+1;-1;+1;/p-2/t33-,34-,36-,37+,39+,40-,41-,44+,49-,50-,51+;26-,27-,29-,30+,31+,32-,33-,36+,38-,39-,40+;;;;;2-,5+;;;;;/m00....0...../s1.
What are the key properties of lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide?
lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide has a molecular weight of 2871.00 g/mol, XLogP of 5.83, 70 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;4-azidobutanoic acid;(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-[(1R,3S,4S)-2-[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;4-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]butanoic acid;ethyl 4-azidobutanoate;ethyl 4-bromobutanoate;1-prop-2-ynylpyrrole-2,5-dione;azide;hydroxide is sourced from PubChem (CID 158646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).