(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate

C162H176N42O29 — CID 158964756

IUPAC(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CO)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(C)=O)nn3)c2)nn1
InChIInChI=1S/C34H36N8O6.C33H35N9O6.C32H34N8O6.C32H38N8O5.C31H33N9O6/c1-20(43)7-8-30(33(45)46)41-18-28(37-39-41)22-13-23(15-24(14-22)32(44)21-9-11-35-12-10-21)29-19-42(40-38-29)31(34(47)48-2)16-25-17-36-27-6-4-3-5-26(25)27;1-20(43)7-8-29(32(45)46)41-18-27(36-38-41)21-13-22(15-23(14-21)31(44)40-11-9-34-10-12-40)28-19-42(39-37-28)30(33(47)48-2)16-24-17-35-26-6-4-3-5-25(24)26;1-45-31(43)28(14-23-15-34-25-6-4-3-5-24(23)25)39-16-26(35-37-39)20-11-21(13-22(12-20)30(42)19-7-9-33-10-8-19)27-17-40(38-36-27)29(18-41)32(44)46-2;1-20(2)13-29(21(3)41)39-18-27(34-36-39)23-15-24(17-25(16-23)31(43)38-11-9-33-10-12-38)28-19-40(37-35-28)30(32(44)45-4)14-22-5-7-26(42)8-6-22;1-45-30(43)27(14-22-15-33-24-6-4-3-5-23(22)24)39-16-25(34-36-39)19-11-20(13-21(12-19)29(42)38-9-7-32-8-10-38)26-17-40(37-35-26)28(18-41)31(44)46-2/h3-6,13-15,17-19,21,30-31,35-36H,7-12,16H2,1-2H3,(H,45,46);3-6,13-15,17-19,29-30,34-35H,7-12,16H2,1-2H3,(H,45,46);3-6,11-13,15-17,19,28-29,33-34,41H,7-10,14,18H2,1-2H3;5-8,15-20,29-30,33,42H,9-14H2,1-4H3;3-6,11-13,15-17,27-28,32-33,41H,7-10,14,18H2,1-2H3/t30-,31-;29-,30-;28-,29-;29-,30-;27-,28-/m00000/s1
InChIKeyJNBCLMUCQXGSPC-RGWOKMECSA-N
MW3175.45 g/mol
LogP13.51
Rot. Bonds57

About (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate

(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate (PubChem CID 158964756) has the molecular formula C162H176N42O29 and a molecular weight of 3175.45 g/mol. Its IUPAC name is (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate
PubChem CID158964756
Molecular FormulaC162H176N42O29
Molecular Weight3175.45 g/mol
Exact Mass3173.36
IUPAC Name(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CO)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(C)=O)nn3)c2)nn1
InChIInChI=1S/C34H36N8O6.C33H35N9O6.C32H34N8O6.C32H38N8O5.C31H33N9O6/c1-20(43)7-8-30(33(45)46)41-18-28(37-39-41)22-13-23(15-24(14-22)32(44)21-9-11-35-12-10-21)29-19-42(40-38-29)31(34(47)48-2)16-25-17-36-27-6-4-3-5-26(25)27;1-20(43)7-8-29(32(45)46)41-18-27(36-38-41)21-13-22(15-23(14-21)31(44)40-11-9-34-10-12-40)28-19-42(39-37-28)30(33(47)48-2)16-24-17-35-26-6-4-3-5-25(24)26;1-45-31(43)28(14-23-15-34-25-6-4-3-5-24(23)25)39-16-26(35-37-39)20-11-21(13-22(12-20)30(42)19-7-9-33-10-8-19)27-17-40(38-36-27)29(18-41)32(44)46-2;1-20(2)13-29(21(3)41)39-18-27(34-36-39)23-15-24(17-25(16-23)31(43)38-11-9-33-10-12-38)28-19-40(37-35-28)30(32(44)45-4)14-22-5-7-26(42)8-6-22;1-45-30(43)27(14-22-15-33-24-6-4-3-5-23(22)24)39-16-25(34-36-39)19-11-20(13-21(12-19)29(42)38-9-7-32-8-10-38)26-17-40(37-35-26)28(18-41)31(44)46-2/h3-6,13-15,17-19,21,30-31,35-36H,7-12,16H2,1-2H3,(H,45,46);3-6,13-15,17-19,29-30,34-35H,7-12,16H2,1-2H3,(H,45,46);3-6,11-13,15-17,19,28-29,33-34,41H,7-10,14,18H2,1-2H3;5-8,15-20,29-30,33,42H,9-14H2,1-4H3;3-6,11-13,15-17,27-28,32-33,41H,7-10,14,18H2,1-2H3/t30-,31-;29-,30-;28-,29-;29-,30-;27-,28-/m00000/s1
InChIKeyJNBCLMUCQXGSPC-RGWOKMECSA-N
XLogP13.51
TPSA896.08 Ų
H-Bond Donors14
H-Bond Acceptors62
Rotatable Bonds57
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003175.45
LogP ≤ 513.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoate
CID 126546963
(2S)-6-amino-2-(4-pentyltriazol-1-yl)-1-piperazin-1-ylhexan-1-one;(2S)-6-amino-2-(4-pentyltriazol-1-yl)-1-piperidin-4-ylhexan-1-one;(2S)-2-(4-hydroxyphenyl)-1-piperazin-1-yl-2-(4-propyltriazol-1-yl)ethanone;(2S)-2-(4-hydroxyphenyl)-1-piperidin-4-yl-2-(4-propyltriazol-1-yl)ethanone;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(4-methylphenyl)propanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(4-methylphenyl)propanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]heptanoate;4-[1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]triazol-4-yl]butan-2-one;4-[1-[(2S)-1-oxo-1-piperidin-4-ylpropan-2-yl]triazol-4-yl]butan-2-one
CID 161468565
(2S)-6-amino-2-[4-[3-[1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]hexanoic acid
CID 126546953
(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
CID 126547102
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19954115
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol
CID 126547115
1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 51332191
methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
CID 102441103
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate?
The IUPAC name of (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate (CID 158964756) is (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate.
What is the SMILES notation for (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate?
The canonical SMILES for (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate is COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)C3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CCC(C)=O)C(=O)O)nn3)c2)nn1.COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(C)=O)nn3)c2)nn1.
What is the InChIKey of (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate?
The InChIKey is JNBCLMUCQXGSPC-RGWOKMECSA-N. The full InChI is InChI=1S/C34H36N8O6.C33H35N9O6.C32H34N8O6.C32H38N8O5.C31H33N9O6/c1-20(43)7-8-30(33(45)46)41-18-28(37-39-41)22-13-23(15-24(14-22)32(44)21-9-11-35-12-10-21)29-19-42(40-38-29)31(34(47)48-2)16-25-17-36-27-6-4-3-5-26(25)27;1-20(43)7-8-29(32(45)46)41-18-27(36-38-41)21-13-22(15-23(14-21)31(44)40-11-9-34-10-12-40)28-19-42(39-37-28)30(33(47)48-2)16-24-17-35-26-6-4-3-5-25(24)26;1-45-31(43)28(14-23-15-34-25-6-4-3-5-24(23)25)39-16-26(35-37-39)20-11-21(13-22(12-20)30(42)19-7-9-33-10-8-19)27-17-40(38-36-27)29(18-41)32(44)46-2;1-20(2)13-29(21(3)41)39-18-27(34-36-39)23-15-24(17-25(16-23)31(43)38-11-9-33-10-12-38)28-19-40(37-35-28)30(32(44)45-4)14-22-5-7-26(42)8-6-22;1-45-30(43)27(14-22-15-33-24-6-4-3-5-23(22)24)39-16-25(34-36-39)19-11-20(13-21(12-19)29(42)38-9-7-32-8-10-38)26-17-40(37-35-26)28(18-41)31(44)46-2/h3-6,13-15,17-19,21,30-31,35-36H,7-12,16H2,1-2H3,(H,45,46);3-6,13-15,17-19,29-30,34-35H,7-12,16H2,1-2H3,(H,45,46);3-6,11-13,15-17,19,28-29,33-34,41H,7-10,14,18H2,1-2H3;5-8,15-20,29-30,33,42H,9-14H2,1-4H3;3-6,11-13,15-17,27-28,32-33,41H,7-10,14,18H2,1-2H3/t30-,31-;29-,30-;28-,29-;29-,30-;27-,28-/m00000/s1.
What are the key properties of (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate?
(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate has a molecular weight of 3175.45 g/mol, XLogP of 13.51, 57 rotatable bonds, 14 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;(2S)-2-[4-[3-[1-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-5-oxohexanoic acid;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-2-[4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-(piperidine-4-carbonyl)phenyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[4-[3-[1-[(3S)-5-methyl-2-oxohexan-3-yl]triazol-4-yl]-5-(piperazine-1-carbonyl)phenyl]triazol-1-yl]propanoate is sourced from PubChem (CID 158964756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).