(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate

C174H191Cl5N20O28 — CID 158161433

IUPAC(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate
SMILESCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)O.CCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)OC.COC(=O)[C@@H](C)Cc1ccncc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](C)Cc1ccc(Cl)cc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1c[nH]c2ccc(O)cc12)Cc1ccc(Cl)cc1.COc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C45H49ClN6O6.C35H39ClN4O6.C34H37ClN4O6.C31H32ClN3O5.C19H21ClN2O3.C10H13NO2/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38;1-3-4-5-33(43)39-30(18-25-21-38-29-11-10-27(41)20-28(25)29)32(42)19-24(16-22-6-8-26(36)9-7-22)34(44)40-31(35(45)46-2)17-23-12-14-37-15-13-23;1-2-3-4-32(42)38-29(17-24-20-37-28-10-9-26(40)19-27(24)28)31(41)18-23(15-21-5-7-25(35)8-6-21)33(43)39-30(34(44)45)16-22-11-13-36-14-12-22;1-19(13-23-18-34-27-8-7-25(36)17-26(23)27)29(37)16-22(14-20-3-5-24(32)6-4-20)30(38)35-28(31(39)40-2)15-21-9-11-33-12-10-21;1-13(11-14-3-5-16(20)6-4-14)18(23)22-17(19(24)25-2)12-15-7-9-21-10-8-15;1-8(10(12)13-2)7-9-3-5-11-6-4-9/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57);6-15,20-21,24,30-31,38,41H,3-5,16-19H2,1-2H3,(H,39,43)(H,40,44);5-14,19-20,23,29-30,37,40H,2-4,15-18H2,1H3,(H,38,42)(H,39,43)(H,44,45);3-12,17-19,22,28,34,36H,13-16H2,1-2H3,(H,35,38);3-10,13,17H,11-12H2,1-2H3,(H,22,23);3-6,8H,7H2,1-2H3/t31-,40+,41+;24-,30+,31+;23-,29+,30+;19-,22+,28-;13-,17-;8-/m111000/s1
InChIKeyFWHYVBAWMAJTST-WHRIIAEMSA-N
MW3187.82 g/mol
LogP25.01
Rot. Bonds75

About (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate

(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate (PubChem CID 158161433) has the molecular formula C174H191Cl5N20O28 and a molecular weight of 3187.82 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Name(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate
PubChem CID158161433
Molecular FormulaC174H191Cl5N20O28
Molecular Weight3187.82 g/mol
Exact Mass3183.26
IUPAC Name(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate
SMILESCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)O.CCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)OC.COC(=O)[C@@H](C)Cc1ccncc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](C)Cc1ccc(Cl)cc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1c[nH]c2ccc(O)cc12)Cc1ccc(Cl)cc1.COc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C45H49ClN6O6.C35H39ClN4O6.C34H37ClN4O6.C31H32ClN3O5.C19H21ClN2O3.C10H13NO2/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38;1-3-4-5-33(43)39-30(18-25-21-38-29-11-10-27(41)20-28(25)29)32(42)19-24(16-22-6-8-26(36)9-7-22)34(44)40-31(35(45)46-2)17-23-12-14-37-15-13-23;1-2-3-4-32(42)38-29(17-24-20-37-28-10-9-26(40)19-27(24)28)31(41)18-23(15-21-5-7-25(35)8-6-21)33(43)39-30(34(44)45)16-22-11-13-36-14-12-22;1-19(13-23-18-34-27-8-7-25(36)17-26(23)27)29(37)16-22(14-20-3-5-24(32)6-4-20)30(38)35-28(31(39)40-2)15-21-9-11-33-12-10-21;1-13(11-14-3-5-16(20)6-4-14)18(23)22-17(19(24)25-2)12-15-7-9-21-10-8-15;1-8(10(12)13-2)7-9-3-5-11-6-4-9/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57);6-15,20-21,24,30-31,38,41H,3-5,16-19H2,1-2H3,(H,39,43)(H,40,44);5-14,19-20,23,29-30,37,40H,2-4,15-18H2,1H3,(H,38,42)(H,39,43)(H,44,45);3-12,17-19,22,28,34,36H,13-16H2,1-2H3,(H,35,38);3-10,13,17H,11-12H2,1-2H3,(H,22,23);3-6,8H,7H2,1-2H3/t31-,40+,41+;24-,30+,31+;23-,29+,30+;19-,22+,28-;13-,17-;8-/m111000/s1
InChIKeyFWHYVBAWMAJTST-WHRIIAEMSA-N
XLogP25.01
TPSA733.11 Ų
H-Bond Donors19
H-Bond Acceptors34
Rotatable Bonds75
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003187.82
LogP ≤ 525.01
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate with MolForge

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Related Compounds

4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CID 122661600
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;N-(2-aminoethyl)-1-(4-hydroxy-3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;N-(2-aminoethyl)-1-(4-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;N-(2-aminoethyl)-1-pyridin-4-yl-9H-pyrido[3,4-b]indole-3-carboxamide;N-(2-aminoethyl)-1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxamide;pentahydrochloride
CID 161946105
4-amino-N-[1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 134490445
(3S)-N'-[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-ethyl-3-[(5-hydroxy-1H-indol-3-yl)methyl]butanediamide
CID 140868944
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
CID 145181547
4-amino-N-[(2S)-3-(5-hydroxy-1H-indol-3-yl)-1-[[2-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanamide;1-chloro-4-methylbenzene
CID 145181551
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(1-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 157513891
tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[1-[(1-amino-1-oxopropan-2-yl)-methanidylamino]-1-oxo-3-(5-pyridin-2-yloxy-1H-indol-3-yl)propan-2-yl]carbamate;tert-butyl N-[1-[1-cyanoethyl(methanidyl)amino]-1-oxo-3-(5-pyridin-2-yloxy-1H-indol-3-yl)propan-2-yl]carbamate;2-chloropyridine;ethane;N-(1-isocyanoethyl)-N-methanidyl-2-methyl-3-(5-pyridin-2-yloxy-1H-indol-3-yl)propanamide;tetrakis(yttrium)
CID 157524512
3-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-methylbutan-1-one;2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-methylbutan-1-one;2-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[3-(4-fluoro-5-methoxy-1H-indol-3-yl)-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
CID 158129118
(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
CID 158161437
bis((2S)-2-acetamido-3-phenylpropanoic acid);2-(5-chloro-1H-indol-3-yl)ethanamine;(1S)-6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;tetrakis(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole);1,4-dimethoxybenzene;trihydrochloride
CID 158231540
(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(6-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide
CID 158269034

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate?
The IUPAC name of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate (CID 158161433) is (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate.
What is the SMILES notation for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate?
The canonical SMILES for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate is CCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)O.CCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)OC.COC(=O)[C@@H](C)Cc1ccncc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](C)Cc1ccc(Cl)cc1.COC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)[C@@H](C)Cc1c[nH]c2ccc(O)cc12)Cc1ccc(Cl)cc1.COc1ccc2[nH]cc(CCCC(=O)[C@H](Cc3ccncc3)NC(=O)[C@@H](CC(=O)[C@H](Cc3c[nH]c4ccc(O)cc34)NC(=O)CCCN)Cc3ccc(Cl)cc3)c2c1.
What is the InChIKey of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate?
The InChIKey is FWHYVBAWMAJTST-WHRIIAEMSA-N. The full InChI is InChI=1S/C45H49ClN6O6.C35H39ClN4O6.C34H37ClN4O6.C31H32ClN3O5.C19H21ClN2O3.C10H13NO2/c1-58-35-12-14-39-37(25-35)30(26-49-39)4-2-5-42(54)40(21-29-15-18-48-19-16-29)52-45(57)31(20-28-7-9-33(46)10-8-28)23-43(55)41(51-44(56)6-3-17-47)22-32-27-50-38-13-11-34(53)24-36(32)38;1-3-4-5-33(43)39-30(18-25-21-38-29-11-10-27(41)20-28(25)29)32(42)19-24(16-22-6-8-26(36)9-7-22)34(44)40-31(35(45)46-2)17-23-12-14-37-15-13-23;1-2-3-4-32(42)38-29(17-24-20-37-28-10-9-26(40)19-27(24)28)31(41)18-23(15-21-5-7-25(35)8-6-21)33(43)39-30(34(44)45)16-22-11-13-36-14-12-22;1-19(13-23-18-34-27-8-7-25(36)17-26(23)27)29(37)16-22(14-20-3-5-24(32)6-4-20)30(38)35-28(31(39)40-2)15-21-9-11-33-12-10-21;1-13(11-14-3-5-16(20)6-4-14)18(23)22-17(19(24)25-2)12-15-7-9-21-10-8-15;1-8(10(12)13-2)7-9-3-5-11-6-4-9/h7-16,18-19,24-27,31,40-41,49-50,53H,2-6,17,20-23,47H2,1H3,(H,51,56)(H,52,57);6-15,20-21,24,30-31,38,41H,3-5,16-19H2,1-2H3,(H,39,43)(H,40,44);5-14,19-20,23,29-30,37,40H,2-4,15-18H2,1H3,(H,38,42)(H,39,43)(H,44,45);3-12,17-19,22,28,34,36H,13-16H2,1-2H3,(H,35,38);3-10,13,17H,11-12H2,1-2H3,(H,22,23);3-6,8H,7H2,1-2H3/t31-,40+,41+;24-,30+,31+;23-,29+,30+;19-,22+,28-;13-,17-;8-/m111000/s1.
What are the key properties of (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate?
(2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate has a molecular weight of 3187.82 g/mol, XLogP of 25.01, 75 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-aminobutanoylamino)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-N-[(2S)-6-(5-methoxy-1H-indol-3-yl)-3-oxo-1-pyridin-4-ylhexan-2-yl]-4-oxohexanamide;(2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoic acid;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2R,5S)-2-[(4-chlorophenyl)methyl]-6-(5-hydroxy-1H-indol-3-yl)-4-oxo-5-(pentanoylamino)hexanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]amino]-3-pyridin-4-ylpropanoate;methyl (2S)-2-methyl-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 158161433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).