(2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C116H166N8O33 — CID 159476157

About (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 159476157) has the molecular formula C116H166N8O33 and a molecular weight of 2200.63 g/mol. Its IUPAC name is (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 159476157
• Molecular Formula: C116H166N8O33
• Molecular Weight: 2200.63 g/mol
• Exact Mass: 2199.16
• IUPAC Name: (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC1O[C@@H](O[C@@H]2C(C)CC(C(=O)CCCCc3cn(CCCn4ccc5cc(NC(=O)COCCOCCN)ccc54)cn3)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)[C@@H](O)[C@@H]1O.Cc1ccc2c(ccn2CCCN2CCN(CCCCC(=O)C3CC(C)[C@@H](O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)C(O[C@@H](CC5CCCCC5)C(=O)O)C4OC(=O)c4ccccc4)C3)CC2)c1
• InChI: InChI=1S/C60H85N5O18.C56H81N3O15/c1-36-28-41(45(67)17-10-9-16-43-32-64(35-62-43)22-11-23-65-24-20-40-30-42(18-19-44(40)65)63-49(68)34-77-27-26-76-25-21-61)31-46(54(36)83-59-53(72)52(71)50(69)37(2)78-59)80-60-56(82-58(75)39-14-7-4-8-15-39)55(51(70)48(33-66)81-60)79-47(57(73)74)29-38-12-5-3-6-13-38;1-34-18-19-41-39(29-34)20-24-59(41)23-12-22-58-27-25-57(26-28-58)21-11-10-17-42(61)40-30-35(2)50(74-55-49(65)48(64)46(62)36(3)69-55)43(32-40)71-56-52(73-54(68)38-15-8-5-9-16-38)51(47(63)45(33-60)72-56)70-44(53(66)67)31-37-13-6-4-7-14-37/h4,7-8,14-15,18-20,24,30,32,35-38,41,46-48,50-56,59-60,66,69-72H,3,5-6,9-13,16-17,21-23,25-29,31,33-34,61H2,1-2H3,(H,63,68)(H,73,74);5,8-9,15-16,18-20,24,29,35-37,40,43-52,55-56,60,62-65H,4,6-7,10-14,17,21-23,25-28,30-33H2,1-3H3,(H,66,67)/t36?,37?,41?,46-,47+,48+,50-,51+,52+,53?,54-,55?,56?,59+,60-;35?,36?,40?,43-,44+,45+,46-,47+,48+,49?,50-,51?,52?,55+,56-/m11/s1
• InChIKey: LWKFPEQLSKWDGG-YQEXYYLCSA-N
• XLogP: 8.35
• TPSA: 563.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 52
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.63
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 159476157) is (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1O[C@@H](O[C@@H]2C(C)CC(C(=O)CCCCc3cn(CCCn4ccc5cc(NC(=O)COCCOCCN)ccc54)cn3)C[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)[C@@H](O)[C@@H]1O.Cc1ccc2c(ccn2CCCN2CCN(CCCCC(=O)C3CC(C)[C@@H](O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)C(O[C@@H](CC5CCCCC5)C(=O)O)C4OC(=O)c4ccccc4)C3)CC2)c1.

What is the InChIKey of (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is LWKFPEQLSKWDGG-YQEXYYLCSA-N. The full InChI is InChI=1S/C60H85N5O18.C56H81N3O15/c1-36-28-41(45(67)17-10-9-16-43-32-64(35-62-43)22-11-23-65-24-20-40-30-42(18-19-44(40)65)63-49(68)34-77-27-26-76-25-21-61)31-46(54(36)83-59-53(72)52(71)50(69)37(2)78-59)80-60-56(82-58(75)39-14-7-4-8-15-39)55(51(70)48(33-66)81-60)79-47(57(73)74)29-38-12-5-3-6-13-38;1-34-18-19-41-39(29-34)20-24-59(41)23-12-22-58-27-25-57(26-28-58)21-11-10-17-42(61)40-30-35(2)50(74-55-49(65)48(64)46(62)36(3)69-55)43(32-40)71-56-52(73-54(68)38-15-8-5-9-16-38)51(47(63)45(33-60)72-56)70-44(53(66)67)31-37-13-6-4-7-14-37/h4,7-8,14-15,18-20,24,30,32,35-38,41,46-48,50-56,59-60,66,69-72H,3,5-6,9-13,16-17,21-23,25-29,31,33-34,61H2,1-2H3,(H,63,68)(H,73,74);5,8-9,15-16,18-20,24,29,35-37,40,43-52,55-56,60,62-65H,4,6-7,10-14,17,21-23,25-28,30-33H2,1-3H3,(H,66,67)/t36?,37?,41?,46-,47+,48+,50-,51+,52+,53?,54-,55?,56?,59+,60-;35?,36?,40?,43-,44+,45+,46-,47+,48+,49?,50-,51?,52?,55+,56-/m11/s1.

What are the key properties of (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 2200.63 g/mol, XLogP of 8.35, 52 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5S,6S)-2-[(1R,2R)-5-[5-[1-[3-[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]indol-1-yl]propyl]imidazol-4-yl]pentanoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid;(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-5-[5-[4-[3-(5-methylindol-1-yl)propyl]piperazin-1-yl]pentanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 159476157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).