(2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C52H72N6O15 — CID 56941883

About (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-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-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 56941883) has the molecular formula C52H72N6O15 and a molecular weight of 1021.17 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 56941883
• Molecular Formula: C52H72N6O15
• Molecular Weight: 1021.17 g/mol
• Exact Mass: 1020.51
• IUPAC Name: (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)C[C@@H](C(=O)NCCCc3cn(CCCn4ccc5cc(N)ccc54)nn3)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C52H72N6O15/c1-29-23-34(48(64)54-19-9-15-36-27-58(56-55-36)21-10-20-57-22-18-33-25-35(53)16-17-37(33)57)26-38(45(29)73-51-44(63)43(62)41(60)30(2)68-51)70-52-47(72-50(67)32-13-7-4-8-14-32)46(42(61)40(28-59)71-52)69-39(49(65)66)24-31-11-5-3-6-12-31/h4,7-8,13-14,16-18,22,25,27,29-31,34,38-47,51-52,59-63H,3,5-6,9-12,15,19-21,23-24,26,28,53H2,1-2H3,(H,54,64)(H,65,66)/t29-,30-,34+,38+,39-,40+,41+,42-,43+,44-,45+,46-,47+,51-,52+/m0/s1
• InChIKey: POKFCFZQDPVHDY-HHAUDNNZSA-N
• XLogP: 2.71
• TPSA: 301.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.17
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 56941883) is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)C[C@@H](C(=O)NCCCc3cn(CCCn4ccc5cc(N)ccc54)nn3)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is POKFCFZQDPVHDY-HHAUDNNZSA-N. The full InChI is InChI=1S/C52H72N6O15/c1-29-23-34(48(64)54-19-9-15-36-27-58(56-55-36)21-10-20-57-22-18-33-25-35(53)16-17-37(33)57)26-38(45(29)73-51-44(63)43(62)41(60)30(2)68-51)70-52-47(72-50(67)32-13-7-4-8-14-32)46(42(61)40(28-59)71-52)69-39(49(65)66)24-31-11-5-3-6-12-31/h4,7-8,13-14,16-18,22,25,27,29-31,34,38-47,51-52,59-63H,3,5-6,9-12,15,19-21,23-24,26,28,53H2,1-2H3,(H,54,64)(H,65,66)/t29-,30-,34+,38+,39-,40+,41+,42-,43+,44-,45+,46-,47+,51-,52+/m0/s1.

What are the key properties of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-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-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1021.17 g/mol, XLogP of 2.71, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,5R)-5-[3-[1-[3-(5-aminoindol-1-yl)propyl]triazol-4-yl]propylcarbamoyl]-3-methyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 56941883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).