lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride

C193H299Cl2F3LiN15O52S6 — CID 161057979

IUPAClithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride
SMILESCC(C)COC(=O)Cl.COC(=O)CCN.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OCC(C)C)Cc1ccccc1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)ON1C(=O)CCC1=O.Cl.O.O=C(O)C(F)(F)F.O=C1CCC(=O)N1O.[Li+].[OH-]
InChIInChI=1S/C34H49N3O9S.2C31H48N2O7S.C30H46N2O7S.C27H41NO6S.C25H39N3O5S.C5H9ClO2.C4H5NO3.C4H9NO2.C2HF3O2.ClH.Li.2H2O/c1-22(2)17-27(36-34(44)25(14-16-47-5)20-32(42)45-21-23(3)4)28(38)19-26(18-24-9-7-6-8-10-24)33(43)35-15-13-31(41)46-37-29(39)11-12-30(37)40;1-21(2)17-25(33-30(38)23(14-16-41-7)20-28(36)40-31(3,4)5)26(34)19-24(18-22-11-9-8-10-12-22)29(37)32-15-13-27(35)39-6;1-21(2)16-26(33-31(38)24(13-15-41-6)19-29(36)40-20-22(3)4)27(34)18-25(17-23-10-8-7-9-11-23)30(37)32-14-12-28(35)39-5;1-20(2)15-25(32-30(38)23(12-14-40-5)18-28(36)39-19-21(3)4)26(33)17-24(16-22-9-7-6-8-10-22)29(37)31-13-11-27(34)35;1-18(2)14-22(23(29)16-21(26(32)33)15-19-10-8-7-9-11-19)28-25(31)20(12-13-35-6)17-24(30)34-27(3,4)5;1-17(2)14-21(28-25(32)20(26)11-13-34-4)22(29)16-19(15-18-8-6-5-7-9-18)24(31)27-12-10-23(30)33-3;1-4(2)3-8-5(6)7;6-3-1-2-4(7)5(3)8;1-7-4(6)2-3-5;3-2(4,5)1(6)7;;;;/h6-10,22-23,25-27H,11-21H2,1-5H3,(H,35,43)(H,36,44);8-12,21,23-25H,13-20H2,1-7H3,(H,32,37)(H,33,38);7-11,21-22,24-26H,12-20H2,1-6H3,(H,32,37)(H,33,38);6-10,20-21,23-25H,11-19H2,1-5H3,(H,31,37)(H,32,38)(H,34,35);7-11,18,20-22H,12-17H2,1-6H3,(H,28,31)(H,32,33);5-9,17,19-21H,10-16,26H2,1-4H3,(H,27,31)(H,28,32);4H,3H2,1-2H3;8H,1-2H2;2-3,5H2,1H3;(H,6,7);1H;;2*1H2/q;;;;;;;;;;;+1;;/p-1/t25-,26-,27+;23-,24-,25+;24-,25-,26+;23-,24-,25+;20-,21-,22+;19-,20+,21+;;;;;;;;/m111111......../s1
InChIKeyXEPYDVHEPSJPMP-XUIDRNBESA-M
MW3988.81 g/mol
LogP20.11
Rot. Bonds114

About lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride

lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride (PubChem CID 161057979) has the molecular formula C193H299Cl2F3LiN15O52S6 and a molecular weight of 3988.81 g/mol. Its IUPAC name is lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Namelithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride
PubChem CID161057979
Molecular FormulaC193H299Cl2F3LiN15O52S6
Molecular Weight3988.81 g/mol
Exact Mass3984.90
IUPAC Namelithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride
SMILESCC(C)COC(=O)Cl.COC(=O)CCN.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OCC(C)C)Cc1ccccc1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)ON1C(=O)CCC1=O.Cl.O.O=C(O)C(F)(F)F.O=C1CCC(=O)N1O.[Li+].[OH-]
InChIInChI=1S/C34H49N3O9S.2C31H48N2O7S.C30H46N2O7S.C27H41NO6S.C25H39N3O5S.C5H9ClO2.C4H5NO3.C4H9NO2.C2HF3O2.ClH.Li.2H2O/c1-22(2)17-27(36-34(44)25(14-16-47-5)20-32(42)45-21-23(3)4)28(38)19-26(18-24-9-7-6-8-10-24)33(43)35-15-13-31(41)46-37-29(39)11-12-30(37)40;1-21(2)17-25(33-30(38)23(14-16-41-7)20-28(36)40-31(3,4)5)26(34)19-24(18-22-11-9-8-10-12-22)29(37)32-15-13-27(35)39-6;1-21(2)16-26(33-31(38)24(13-15-41-6)19-29(36)40-20-22(3)4)27(34)18-25(17-23-10-8-7-9-11-23)30(37)32-14-12-28(35)39-5;1-20(2)15-25(32-30(38)23(12-14-40-5)18-28(36)39-19-21(3)4)26(33)17-24(16-22-9-7-6-8-10-22)29(37)31-13-11-27(34)35;1-18(2)14-22(23(29)16-21(26(32)33)15-19-10-8-7-9-11-19)28-25(31)20(12-13-35-6)17-24(30)34-27(3,4)5;1-17(2)14-21(28-25(32)20(26)11-13-34-4)22(29)16-19(15-18-8-6-5-7-9-18)24(31)27-12-10-23(30)33-3;1-4(2)3-8-5(6)7;6-3-1-2-4(7)5(3)8;1-7-4(6)2-3-5;3-2(4,5)1(6)7;;;;/h6-10,22-23,25-27H,11-21H2,1-5H3,(H,35,43)(H,36,44);8-12,21,23-25H,13-20H2,1-7H3,(H,32,37)(H,33,38);7-11,21-22,24-26H,12-20H2,1-6H3,(H,32,37)(H,33,38);6-10,20-21,23-25H,11-19H2,1-5H3,(H,31,37)(H,32,38)(H,34,35);7-11,18,20-22H,12-17H2,1-6H3,(H,28,31)(H,32,33);5-9,17,19-21H,10-16,26H2,1-4H3,(H,27,31)(H,28,32);4H,3H2,1-2H3;8H,1-2H2;2-3,5H2,1H3;(H,6,7);1H;;2*1H2/q;;;;;;;;;;;+1;;/p-1/t25-,26-,27+;23-,24-,25+;24-,25-,26+;23-,24-,25+;20-,21-,22+;19-,20+,21+;;;;;;;;/m111111......../s1
InChIKeyXEPYDVHEPSJPMP-XUIDRNBESA-M
XLogP20.11
TPSA1032.25 Ų
H-Bond Donors17
H-Bond Acceptors56
Rotatable Bonds114
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003988.81
LogP ≤ 520.11
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1056

Analyze lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
CID 161215718
benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
CID 159827829
2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
CID 159672009
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
CID 159068150
N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
CID 159672010
2-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
CID 158178578
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142

Frequently Asked Questions

What is the IUPAC name of lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride?
The IUPAC name of lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride (CID 161057979) is lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride.
What is the SMILES notation for lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride?
The canonical SMILES for lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride is CC(C)COC(=O)Cl.COC(=O)CCN.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(=O)OCC(C)C)Cc1ccccc1.CSCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O.CSCC[C@H](CC(=O)OCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)NCCC(=O)ON1C(=O)CCC1=O.Cl.O.O=C(O)C(F)(F)F.O=C1CCC(=O)N1O.[Li+].[OH-].
What is the InChIKey of lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride?
The InChIKey is XEPYDVHEPSJPMP-XUIDRNBESA-M. The full InChI is InChI=1S/C34H49N3O9S.2C31H48N2O7S.C30H46N2O7S.C27H41NO6S.C25H39N3O5S.C5H9ClO2.C4H5NO3.C4H9NO2.C2HF3O2.ClH.Li.2H2O/c1-22(2)17-27(36-34(44)25(14-16-47-5)20-32(42)45-21-23(3)4)28(38)19-26(18-24-9-7-6-8-10-24)33(43)35-15-13-31(41)46-37-29(39)11-12-30(37)40;1-21(2)17-25(33-30(38)23(14-16-41-7)20-28(36)40-31(3,4)5)26(34)19-24(18-22-11-9-8-10-12-22)29(37)32-15-13-27(35)39-6;1-21(2)16-26(33-31(38)24(13-15-41-6)19-29(36)40-20-22(3)4)27(34)18-25(17-23-10-8-7-9-11-23)30(37)32-14-12-28(35)39-5;1-20(2)15-25(32-30(38)23(12-14-40-5)18-28(36)39-19-21(3)4)26(33)17-24(16-22-9-7-6-8-10-22)29(37)31-13-11-27(34)35;1-18(2)14-22(23(29)16-21(26(32)33)15-19-10-8-7-9-11-19)28-25(31)20(12-13-35-6)17-24(30)34-27(3,4)5;1-17(2)14-21(28-25(32)20(26)11-13-34-4)22(29)16-19(15-18-8-6-5-7-9-18)24(31)27-12-10-23(30)33-3;1-4(2)3-8-5(6)7;6-3-1-2-4(7)5(3)8;1-7-4(6)2-3-5;3-2(4,5)1(6)7;;;;/h6-10,22-23,25-27H,11-21H2,1-5H3,(H,35,43)(H,36,44);8-12,21,23-25H,13-20H2,1-7H3,(H,32,37)(H,33,38);7-11,21-22,24-26H,12-20H2,1-6H3,(H,32,37)(H,33,38);6-10,20-21,23-25H,11-19H2,1-5H3,(H,31,37)(H,32,38)(H,34,35);7-11,18,20-22H,12-17H2,1-6H3,(H,28,31)(H,32,33);5-9,17,19-21H,10-16,26H2,1-4H3,(H,27,31)(H,28,32);4H,3H2,1-2H3;8H,1-2H2;2-3,5H2,1H3;(H,6,7);1H;;2*1H2/q;;;;;;;;;;;+1;;/p-1/t25-,26-,27+;23-,24-,25+;24-,25-,26+;23-,24-,25+;20-,21-,22+;19-,20+,21+;;;;;;;;/m111111......../s1.
What are the key properties of lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride?
lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride has a molecular weight of 3988.81 g/mol, XLogP of 20.11, 114 rotatable bonds, 17 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 161057979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).