5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium

C203H329K4N13O45 — CID 161405079

IUPAC5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium
SMILESCCC(=O)C(O)C(C)N.CCCCCCc1ccc(C(=O)CC(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)O)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)OC(C)(C)C)cc1.[K][K].[K][K]
InChIInChI=1S/C53H87N3O11.C53H85N3O11.C46H75N3O10.C45H69N3O11.C6H13NO2.4K/c2*1-16-18-19-20-21-38-22-24-39(25-23-38)44(59)31-40(32-66-52(9,10)11)51(65)54-36(7)43(58)26-27-47(62)56(15)48(37(8)67-53(12,13)14)46(61)30-35(6)50(64)55-41(28-33(3)4)45(60)29-34(5)49(63)42(57)17-2;1-14-15-16-17-18-33-19-21-34(22-20-33)38(51)27-35(28-58-45(7,8)9)43(55)47-31(5)37(50)23-24-40(53)49(13)41(32(6)59-46(10,11)12)39(52)26-30(4)42(54)48-36(44(56)57)25-29(2)3;1-10-12-13-14-15-32-16-18-33(19-17-32)38(53)25-34(26-49)45(59)46-30(7)37(52)20-21-41(56)48(9)42(31(8)50)40(55)24-29(6)44(58)47-35(22-27(3)4)39(54)23-28(5)43(57)36(51)11-2;1-3-5(8)6(9)4(2)7;;;;/h22-25,33-37,40-41,48-49,63H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);22-25,33-37,40-41,48H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);19-22,29-32,35-36,41H,14-18,23-28H2,1-13H3,(H,47,55)(H,48,54)(H,56,57);16-19,27-31,34-35,42,49-50H,10-15,20-26H2,1-9H3,(H,46,59)(H,47,58);4,6,9H,3,7H2,1-2H3;;;;/t34?,35-,36-,37?,40-,41+,48+,49?;34?,35-,36-,37?,40-,41+,48+;30-,31-,32?,35-,36+,41+;28?,29-,30-,31?,34?,35+,42+;;;;;/m1111...../s1
InChIKeyVUSROJZIVDOVMO-ZUEXSTJGSA-N
MW3828.30 g/mol
LogP25.11
Rot. Bonds124

About 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium

5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium (PubChem CID 161405079) has the molecular formula C203H329K4N13O45 and a molecular weight of 3828.30 g/mol. Its IUPAC name is 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium.

Molecular Properties

Compound Name5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium
PubChem CID161405079
Molecular FormulaC203H329K4N13O45
Molecular Weight3828.30 g/mol
Exact Mass3825.24
IUPAC Name5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium
SMILESCCC(=O)C(O)C(C)N.CCCCCCc1ccc(C(=O)CC(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)O)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)OC(C)(C)C)cc1.[K][K].[K][K]
InChIInChI=1S/C53H87N3O11.C53H85N3O11.C46H75N3O10.C45H69N3O11.C6H13NO2.4K/c2*1-16-18-19-20-21-38-22-24-39(25-23-38)44(59)31-40(32-66-52(9,10)11)51(65)54-36(7)43(58)26-27-47(62)56(15)48(37(8)67-53(12,13)14)46(61)30-35(6)50(64)55-41(28-33(3)4)45(60)29-34(5)49(63)42(57)17-2;1-14-15-16-17-18-33-19-21-34(22-20-33)38(51)27-35(28-58-45(7,8)9)43(55)47-31(5)37(50)23-24-40(53)49(13)41(32(6)59-46(10,11)12)39(52)26-30(4)42(54)48-36(44(56)57)25-29(2)3;1-10-12-13-14-15-32-16-18-33(19-17-32)38(53)25-34(26-49)45(59)46-30(7)37(52)20-21-41(56)48(9)42(31(8)50)40(55)24-29(6)44(58)47-35(22-27(3)4)39(54)23-28(5)43(57)36(51)11-2;1-3-5(8)6(9)4(2)7;;;;/h22-25,33-37,40-41,48-49,63H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);22-25,33-37,40-41,48H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);19-22,29-32,35-36,41H,14-18,23-28H2,1-13H3,(H,47,55)(H,48,54)(H,56,57);16-19,27-31,34-35,42,49-50H,10-15,20-26H2,1-9H3,(H,46,59)(H,47,58);4,6,9H,3,7H2,1-2H3;;;;/t34?,35-,36-,37?,40-,41+,48+,49?;34?,35-,36-,37?,40-,41+,48+;30-,31-,32?,35-,36+,41+;28?,29-,30-,31?,34?,35+,42+;;;;;/m1111...../s1
InChIKeyVUSROJZIVDOVMO-ZUEXSTJGSA-N
XLogP25.11
TPSA872.13 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds124
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003828.30
LogP ≤ 525.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Analyze 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxooctanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 159248722
(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
(3S)-3-amino-2-hydroxybutanamide;tert-butyl (7R)-7-[[(2R,5S)-1-[[(4S,7R)-9-amino-2,7-dimethyl-5,8,9-trioxononan-4-yl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]carbamoyl]-9-[4-(4-butylphenyl)phenyl]-9-oxononanoate;tert-butyl (7R)-7-[[(2R,5S)-1-[[(4S,7R)-9-amino-8-hydroxy-2,7-dimethyl-5,9-dioxononan-4-yl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxononan-5-yl]carbamoyl]-9-[4-(4-butylphenyl)phenyl]-9-oxononanoate;(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid;chloro(diazenyl)diazene;deuterio(fluoro)methane
CID 157102086
(4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid
CID 159030324
(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)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 502955
4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 130235413
(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)-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;[(2R,5S)-9-amino-5-[[(2R,5S)-8-amino-5-[[(2R)-2-(3-aminopropyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-ethyl-4,8-dioxooctanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-2-hydroxy-7-[[(2S,5R)-1-(4-hydroxyphenyl)-3-oxo-5-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]amino]-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2R,5S,6R)-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 160539749
N-[1-[[1-amino-2-[[2-[[1-[[1-amino-2-[[4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-hexylbenzamide
CID 123672291

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium?
The IUPAC name of 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium (CID 161405079) is 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium.
What is the SMILES notation for 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium?
The canonical SMILES for 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium is CCC(=O)C(O)C(C)N.CCCCCCc1ccc(C(=O)CC(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)O)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(=O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(C)C(O)C(=O)CC)C(C)OC(C)(C)C)cc1.CCCCCCc1ccc(C(=O)C[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)OC(C)(C)C)cc1.[K][K].[K][K].
What is the InChIKey of 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium?
The InChIKey is VUSROJZIVDOVMO-ZUEXSTJGSA-N. The full InChI is InChI=1S/C53H87N3O11.C53H85N3O11.C46H75N3O10.C45H69N3O11.C6H13NO2.4K/c2*1-16-18-19-20-21-38-22-24-39(25-23-38)44(59)31-40(32-66-52(9,10)11)51(65)54-36(7)43(58)26-27-47(62)56(15)48(37(8)67-53(12,13)14)46(61)30-35(6)50(64)55-41(28-33(3)4)45(60)29-34(5)49(63)42(57)17-2;1-14-15-16-17-18-33-19-21-34(22-20-33)38(51)27-35(28-58-45(7,8)9)43(55)47-31(5)37(50)23-24-40(53)49(13)41(32(6)59-46(10,11)12)39(52)26-30(4)42(54)48-36(44(56)57)25-29(2)3;1-10-12-13-14-15-32-16-18-33(19-17-32)38(53)25-34(26-49)45(59)46-30(7)37(52)20-21-41(56)48(9)42(31(8)50)40(55)24-29(6)44(58)47-35(22-27(3)4)39(54)23-28(5)43(57)36(51)11-2;1-3-5(8)6(9)4(2)7;;;;/h22-25,33-37,40-41,48-49,63H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);22-25,33-37,40-41,48H,16-21,26-32H2,1-15H3,(H,54,65)(H,55,64);19-22,29-32,35-36,41H,14-18,23-28H2,1-13H3,(H,47,55)(H,48,54)(H,56,57);16-19,27-31,34-35,42,49-50H,10-15,20-26H2,1-9H3,(H,46,59)(H,47,58);4,6,9H,3,7H2,1-2H3;;;;/t34?,35-,36-,37?,40-,41+,48+,49?;34?,35-,36-,37?,40-,41+,48+;30-,31-,32?,35-,36+,41+;28?,29-,30-,31?,34?,35+,42+;;;;;/m1111...../s1.
What are the key properties of 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium?
5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium has a molecular weight of 3828.30 g/mol, XLogP of 25.11, 124 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxyhexan-3-one;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(4S)-2,7-dimethyl-5,8,9-trioxoundecan-4-yl]-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-N-[(4S)-8-hydroxy-2,7-dimethyl-5,9-dioxoundecan-4-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanamide;(2S)-2-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-(4-hexylphenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;potassiopotassium is sourced from PubChem (CID 161405079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).