5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C79H109N19O28S — CID 177451086

IUPAC5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C79H109N19O28S/c1-45(101)80-26-30-95(67(112)18-3-47-41-97(93-91-47)34-36-122-77-74(118)72(116)70(114)57(43-99)125-77)31-27-86-64(109)15-12-61(106)83-22-20-81-59(104)10-11-60(105)82-21-23-84-62(107)13-16-65(110)87-28-32-96(68(113)19-4-48-42-98(94-92-48)35-37-123-78-75(119)73(117)71(115)58(44-100)126-78)33-29-88-66(111)17-14-63(108)85-24-25-89-79(127)90-46-2-7-51(54(38-46)76(120)121)69-52-8-5-49(102)39-55(52)124-56-40-50(103)6-9-53(56)69/h2,5-9,38-42,57-58,70-75,77-78,99-100,102,114-119H,3-4,10-37,43-44H2,1H3,(H,80,101)(H,81,104)(H,82,105)(H,83,106)(H,84,107)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,120,121)(H2,89,90,127)/t57-,58-,70+,71+,72+,73+,74-,75-,77-,78-/m1/s1
InChIKeyNKVYCRDRPLBYSP-HYHQBQMESA-N
MW1804.91 g/mol
LogP-6.82
Rot. Bonds52

About 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 177451086) has the molecular formula C79H109N19O28S and a molecular weight of 1804.91 g/mol. Its IUPAC name is 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID177451086
Molecular FormulaC79H109N19O28S
Molecular Weight1804.91 g/mol
Exact Mass1803.74
IUPAC Name5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C79H109N19O28S/c1-45(101)80-26-30-95(67(112)18-3-47-41-97(93-91-47)34-36-122-77-74(118)72(116)70(114)57(43-99)125-77)31-27-86-64(109)15-12-61(106)83-22-20-81-59(104)10-11-60(105)82-21-23-84-62(107)13-16-65(110)87-28-32-96(68(113)19-4-48-42-98(94-92-48)35-37-123-78-75(119)73(117)71(115)58(44-100)126-78)33-29-88-66(111)17-14-63(108)85-24-25-89-79(127)90-46-2-7-51(54(38-46)76(120)121)69-52-8-5-49(102)39-55(52)124-56-40-50(103)6-9-53(56)69/h2,5-9,38-42,57-58,70-75,77-78,99-100,102,114-119H,3-4,10-37,43-44H2,1H3,(H,80,101)(H,81,104)(H,82,105)(H,83,106)(H,84,107)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,120,121)(H2,89,90,127)/t57-,58-,70+,71+,72+,73+,74-,75-,77-,78-/m1/s1
InChIKeyNKVYCRDRPLBYSP-HYHQBQMESA-N
XLogP-6.82
TPSA674.50 Ų
H-Bond Donors21
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.91
LogP ≤ 5-6.82
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[4-[4-[[(3R,4S,6S)-6-[(1S,2R,4S)-3-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-hydroxy-4,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-4-oxobutyl]triazol-1-yl]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 146032664
1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
CID 118580385
N'-[2-[2-[[4-[[4-[[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]methyl]phenyl]diazenyl]benzoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethyl]-N-(2-aminoethyl)butanediamide
CID 102368463
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24755965
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102460750
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102000300
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
CID 126554352
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
5-[2-(4-ethyltriazol-1-yl)ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88589301

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 177451086) is 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)CCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is NKVYCRDRPLBYSP-HYHQBQMESA-N. The full InChI is InChI=1S/C79H109N19O28S/c1-45(101)80-26-30-95(67(112)18-3-47-41-97(93-91-47)34-36-122-77-74(118)72(116)70(114)57(43-99)125-77)31-27-86-64(109)15-12-61(106)83-22-20-81-59(104)10-11-60(105)82-21-23-84-62(107)13-16-65(110)87-28-32-96(68(113)19-4-48-42-98(94-92-48)35-37-123-78-75(119)73(117)71(115)58(44-100)126-78)33-29-88-66(111)17-14-63(108)85-24-25-89-79(127)90-46-2-7-51(54(38-46)76(120)121)69-52-8-5-49(102)39-55(52)124-56-40-50(103)6-9-53(56)69/h2,5-9,38-42,57-58,70-75,77-78,99-100,102,114-119H,3-4,10-37,43-44H2,1H3,(H,80,101)(H,81,104)(H,82,105)(H,83,106)(H,84,107)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,120,121)(H2,89,90,127)/t57-,58-,70+,71+,72+,73+,74-,75-,77-,78-/m1/s1.
What are the key properties of 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1804.91 g/mol, XLogP of -6.82, 52 rotatable bonds, 21 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 177451086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).