lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide

C141H202Cl3LiN12O36 — CID 162052691

IUPAClithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide
SMILESC.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)C(=O)O.[Li+].[OH-]
InChIInChI=1S/C52H75ClN4O13.C51H73ClN4O13.C37H49ClN4O9.CH4.Li.H2O/c1-31(44(61)47(64)67-13)28-41(59)39(16-14-15-26-54-48(65)69-51(7,8)9)56-45(62)32(2)29-42(60)43(33(3)68-50(4,5)6)57-46(63)37(25-27-55-49(66)70-52(10,11)12)30-40(58)36-19-17-34(18-20-36)35-21-23-38(53)24-22-35;1-30(43(60)46(63)64)27-40(58)38(15-13-14-25-53-47(65)68-50(7,8)9)55-44(61)31(2)28-41(59)42(32(3)67-49(4,5)6)56-45(62)36(24-26-54-48(66)69-51(10,11)12)29-39(57)35-18-16-33(17-19-35)34-20-22-37(52)23-21-34;1-21(34(47)37(50)51)18-31(45)29(6-4-5-16-39)41-35(48)22(2)19-32(46)33(23(3)43)42-36(49)27(15-17-40)20-30(44)26-9-7-24(8-10-26)25-11-13-28(38)14-12-25;;;/h17-24,31-33,37,39,43H,14-16,25-30H2,1-13H3,(H,54,65)(H,55,66)(H,56,62)(H,57,63);16-23,30-32,36,38,42H,13-15,24-29H2,1-12H3,(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,63,64);7-14,21-23,27,29,33,43H,4-6,15-20,39-40H2,1-3H3,(H,41,48)(H,42,49)(H,50,51);1H4;;1H2/q;;;;+1;/p-1/t31-,32-,33-,37-,39+,43+;30-,31-,32-,36-,38+,42+;21-,22-,23-,27-,29+,33+;;;/m111.../s1
InChIKeyYYTHPRVJEITFPJ-SFOQHWBGSA-M
MW2754.51 g/mol
LogP16.07
Rot. Bonds75

About lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide

lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide (PubChem CID 162052691) has the molecular formula C141H202Cl3LiN12O36 and a molecular weight of 2754.51 g/mol. Its IUPAC name is lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide.

Molecular Properties

Compound Namelithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide
PubChem CID162052691
Molecular FormulaC141H202Cl3LiN12O36
Molecular Weight2754.51 g/mol
Exact Mass2751.36
IUPAC Namelithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide
SMILESC.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)C(=O)O.[Li+].[OH-]
InChIInChI=1S/C52H75ClN4O13.C51H73ClN4O13.C37H49ClN4O9.CH4.Li.H2O/c1-31(44(61)47(64)67-13)28-41(59)39(16-14-15-26-54-48(65)69-51(7,8)9)56-45(62)32(2)29-42(60)43(33(3)68-50(4,5)6)57-46(63)37(25-27-55-49(66)70-52(10,11)12)30-40(58)36-19-17-34(18-20-36)35-21-23-38(53)24-22-35;1-30(43(60)46(63)64)27-40(58)38(15-13-14-25-53-47(65)68-50(7,8)9)55-44(61)31(2)28-41(59)42(32(3)67-49(4,5)6)56-45(62)36(24-26-54-48(66)69-51(10,11)12)29-39(57)35-18-16-33(17-19-35)34-20-22-37(52)23-21-34;1-21(34(47)37(50)51)18-31(45)29(6-4-5-16-39)41-35(48)22(2)19-32(46)33(23(3)43)42-36(49)27(15-17-40)20-30(44)26-9-7-24(8-10-26)25-11-13-28(38)14-12-25;;;/h17-24,31-33,37,39,43H,14-16,25-30H2,1-13H3,(H,54,65)(H,55,66)(H,56,62)(H,57,63);16-23,30-32,36,38,42H,13-15,24-29H2,1-12H3,(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,63,64);7-14,21-23,27,29,33,43H,4-6,15-20,39-40H2,1-3H3,(H,41,48)(H,42,49)(H,50,51);1H4;;1H2/q;;;;+1;/p-1/t31-,32-,33-,37-,39+,43+;30-,31-,32-,36-,38+,42+;21-,22-,23-,27-,29+,33+;;;/m111.../s1
InChIKeyYYTHPRVJEITFPJ-SFOQHWBGSA-M
XLogP16.07
TPSA754.39 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds75
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002754.51
LogP ≤ 516.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
CID 160952450
(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158121168
(2R,5S)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(2R,5S)-2-methyl-1-(oxiran-2-yl)-1,4-dioxodecan-5-yl]-4-oxodecanamide;(2S)-2-amino-1-(oxiran-2-yl)propan-1-one;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-chlorophenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-4-oxodecanoyl]amino]heptanoic acid
CID 158134158
(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
2-[[2-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123296620
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
CID 159025022
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[6-(4-butylphenyl)-3-pyridinyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 157359311
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 159831352
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 157143147

Frequently Asked Questions

What is the IUPAC name of lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide?
The IUPAC name of lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide (CID 162052691) is lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide.
What is the SMILES notation for lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide?
The canonical SMILES for lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide is C.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)C(=O)O.[Li+].[OH-].
What is the InChIKey of lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide?
The InChIKey is YYTHPRVJEITFPJ-SFOQHWBGSA-M. The full InChI is InChI=1S/C52H75ClN4O13.C51H73ClN4O13.C37H49ClN4O9.CH4.Li.H2O/c1-31(44(61)47(64)67-13)28-41(59)39(16-14-15-26-54-48(65)69-51(7,8)9)56-45(62)32(2)29-42(60)43(33(3)68-50(4,5)6)57-46(63)37(25-27-55-49(66)70-52(10,11)12)30-40(58)36-19-17-34(18-20-36)35-21-23-38(53)24-22-35;1-30(43(60)46(63)64)27-40(58)38(15-13-14-25-53-47(65)68-50(7,8)9)55-44(61)31(2)28-41(59)42(32(3)67-49(4,5)6)56-45(62)36(24-26-54-48(66)69-51(10,11)12)29-39(57)35-18-16-33(17-19-35)34-20-22-37(52)23-21-34;1-21(34(47)37(50)51)18-31(45)29(6-4-5-16-39)41-35(48)22(2)19-32(46)33(23(3)43)42-36(49)27(15-17-40)20-30(44)26-9-7-24(8-10-26)25-11-13-28(38)14-12-25;;;/h17-24,31-33,37,39,43H,14-16,25-30H2,1-13H3,(H,54,65)(H,55,66)(H,56,62)(H,57,63);16-23,30-32,36,38,42H,13-15,24-29H2,1-12H3,(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,63,64);7-14,21-23,27,29,33,43H,4-6,15-20,39-40H2,1-3H3,(H,41,48)(H,42,49)(H,50,51);1H4;;1H2/q;;;;+1;/p-1/t31-,32-,33-,37-,39+,43+;30-,31-,32-,36-,38+,42+;21-,22-,23-,27-,29+,33+;;;/m111.../s1.
What are the key properties of lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide?
lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide has a molecular weight of 2754.51 g/mol, XLogP of 16.07, 75 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide is sourced from PubChem (CID 162052691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).