(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium

C210H312K4N12O41 — CID 157143146

IUPAC(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium
SMILESC.C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C)cc2)cc1.CNC(=O)C(O)C(C)N.[K][K].[K][K]
InChIInChI=1S/2C53H76N2O10.C51H74N4O10.C46H66N2O9.C5H12N2O2.2CH4.4K/c2*1-11-14-16-19-42(33-43(57)20-17-21-46(59)41-28-26-40(27-29-41)39-24-22-38(23-25-39)18-15-12-2)52(64)55-49(37(7)65-53(8,9)10)48(61)31-35(5)51(63)54-44(32-36(6)56)47(60)30-34(4)50(62)45(58)13-3;1-9-11-15-35-19-21-36(22-20-35)37-23-25-38(26-24-37)43(58)18-14-17-40(56)30-39(16-12-13-27-52)50(64)55-47(34(5)65-51(6,7)8)45(60)29-33(4)49(63)54-41(31-46(53)61)44(59)28-32(3)48(62)42(57)10-2;1-9-11-13-16-37(29-38(50)17-14-18-40(51)36-25-23-35(24-26-36)34-21-19-33(20-22-34)15-12-10-2)44(54)48-42(32(5)57-46(6,7)8)41(52)27-30(3)43(53)47-39(45(55)56)28-31(4)49;1-3(6)4(8)5(9)7-2;;;;;;/h2*22-29,34-35,37,42,44,49H,11-21,30-33H2,1-10H3,(H,54,63)(H,55,64);19-26,32-34,39,41,47H,9-18,27-31,52H2,1-8H3,(H2,53,61)(H,54,63)(H,55,64);19-26,30,32,37,39,42H,9-18,27-29H2,1-8H3,(H,47,53)(H,48,54)(H,55,56);3-4,8H,6H2,1-2H3,(H,7,9);2*1H4;;;;/t2*34?,35-,37-,42-,44+,49+;32?,33-,34-,39-,41+,47+;30-,32-,37-,39+,42+;;;;;;;/m1111......./s1
InChIKeyAKKHHWKAVZJAQC-BFXWZEPRSA-N
MW3817.24 g/mol
LogP30.96
Rot. Bonds125

About (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium

(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium (PubChem CID 157143146) has the molecular formula C210H312K4N12O41 and a molecular weight of 3817.24 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium.

Molecular Properties

Compound Name(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium
PubChem CID157143146
Molecular FormulaC210H312K4N12O41
Molecular Weight3817.24 g/mol
Exact Mass3814.12
IUPAC Name(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium
SMILESC.C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C)cc2)cc1.CNC(=O)C(O)C(C)N.[K][K].[K][K]
InChIInChI=1S/2C53H76N2O10.C51H74N4O10.C46H66N2O9.C5H12N2O2.2CH4.4K/c2*1-11-14-16-19-42(33-43(57)20-17-21-46(59)41-28-26-40(27-29-41)39-24-22-38(23-25-39)18-15-12-2)52(64)55-49(37(7)65-53(8,9)10)48(61)31-35(5)51(63)54-44(32-36(6)56)47(60)30-34(4)50(62)45(58)13-3;1-9-11-15-35-19-21-36(22-20-35)37-23-25-38(26-24-37)43(58)18-14-17-40(56)30-39(16-12-13-27-52)50(64)55-47(34(5)65-51(6,7)8)45(60)29-33(4)49(63)54-41(31-46(53)61)44(59)28-32(3)48(62)42(57)10-2;1-9-11-13-16-37(29-38(50)17-14-18-40(51)36-25-23-35(24-26-36)34-21-19-33(20-22-34)15-12-10-2)44(54)48-42(32(5)57-46(6,7)8)41(52)27-30(3)43(53)47-39(45(55)56)28-31(4)49;1-3(6)4(8)5(9)7-2;;;;;;/h2*22-29,34-35,37,42,44,49H,11-21,30-33H2,1-10H3,(H,54,63)(H,55,64);19-26,32-34,39,41,47H,9-18,27-31,52H2,1-8H3,(H2,53,61)(H,54,63)(H,55,64);19-26,30,32,37,39,42H,9-18,27-29H2,1-8H3,(H,47,53)(H,48,54)(H,55,56);3-4,8H,6H2,1-2H3,(H,7,9);2*1H4;;;;/t2*34?,35-,37-,42-,44+,49+;32?,33-,34-,39-,41+,47+;30-,32-,37-,39+,42+;;;;;;;/m1111......./s1
InChIKeyAKKHHWKAVZJAQC-BFXWZEPRSA-N
XLogP30.96
TPSA861.16 Ų
H-Bond Donors14
H-Bond Acceptors42
Rotatable Bonds125
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003817.24
LogP ≤ 530.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1042

Analyze (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium with MolForge

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Related Compounds

(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
(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]-3-methylbutanoic acid
CID 158726694
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159126203
(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
CID 160838446
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
[(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)-7-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 160540071
(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 161028670
[(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
(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
CID 159601123
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159404637
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium?
The IUPAC name of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium (CID 157143146) is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium.
What is the SMILES notation for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium?
The canonical SMILES for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium is C.C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C)C(=O)C(=O)CC)[C@@H](C)OC(C)(C)C)cc2)cc1.CNC(=O)C(O)C(C)N.[K][K].[K][K].
What is the InChIKey of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium?
The InChIKey is AKKHHWKAVZJAQC-BFXWZEPRSA-N. The full InChI is InChI=1S/2C53H76N2O10.C51H74N4O10.C46H66N2O9.C5H12N2O2.2CH4.4K/c2*1-11-14-16-19-42(33-43(57)20-17-21-46(59)41-28-26-40(27-29-41)39-24-22-38(23-25-39)18-15-12-2)52(64)55-49(37(7)65-53(8,9)10)48(61)31-35(5)51(63)54-44(32-36(6)56)47(60)30-34(4)50(62)45(58)13-3;1-9-11-15-35-19-21-36(22-20-35)37-23-25-38(26-24-37)43(58)18-14-17-40(56)30-39(16-12-13-27-52)50(64)55-47(34(5)65-51(6,7)8)45(60)29-33(4)49(63)54-41(31-46(53)61)44(59)28-32(3)48(62)42(57)10-2;1-9-11-13-16-37(29-38(50)17-14-18-40(51)36-25-23-35(24-26-36)34-21-19-33(20-22-34)15-12-10-2)44(54)48-42(32(5)57-46(6,7)8)41(52)27-30(3)43(53)47-39(45(55)56)28-31(4)49;1-3(6)4(8)5(9)7-2;;;;;;/h2*22-29,34-35,37,42,44,49H,11-21,30-33H2,1-10H3,(H,54,63)(H,55,64);19-26,32-34,39,41,47H,9-18,27-31,52H2,1-8H3,(H2,53,61)(H,54,63)(H,55,64);19-26,30,32,37,39,42H,9-18,27-29H2,1-8H3,(H,47,53)(H,48,54)(H,55,56);3-4,8H,6H2,1-2H3,(H,7,9);2*1H4;;;;/t2*34?,35-,37-,42-,44+,49+;32?,33-,34-,39-,41+,47+;30-,32-,37-,39+,42+;;;;;;;/m1111......./s1.
What are the key properties of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium?
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium has a molecular weight of 3817.24 g/mol, XLogP of 30.96, 125 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(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;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium is sourced from PubChem (CID 157143146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).