[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate

C55H60N4O6 — CID 139554583

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCC(C)[C@@H]1C(c2ccc3c(c2)C(=O)[C@@](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)(c2cn(C)c4ccccc24)N3)C[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O
InChIInChI=1S/C55H60N4O6/c1-30(2)35-22-20-32(5)25-47(35)64-53(63)55(42-29-59(7)46-19-13-10-15-37(42)46)51(61)40-27-34(21-23-45(40)58-55)39-24-33(6)26-48(49(39)31(3)4)65-52(62)54(41-28-56-43-17-11-8-14-36(41)43)50(60)38-16-9-12-18-44(38)57-54/h8-19,21,23,27-33,35,39,47-49,56-58H,20,22,24-26H2,1-7H3/t32-,33-,35+,39?,47-,48-,49-,54+,55-/m1/s1
InChIKeyNJJYXHKFNYRAKG-QTGPQCSCSA-N
MW873.11 g/mol
LogP11.07
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate (PubChem CID 139554583) has the molecular formula C55H60N4O6 and a molecular weight of 873.11 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
PubChem CID139554583
Molecular FormulaC55H60N4O6
Molecular Weight873.11 g/mol
Exact Mass872.45
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate
SMILESCC(C)[C@@H]1C(c2ccc3c(c2)C(=O)[C@@](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)(c2cn(C)c4ccccc24)N3)C[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O
InChIInChI=1S/C55H60N4O6/c1-30(2)35-22-20-32(5)25-47(35)64-53(63)55(42-29-59(7)46-19-13-10-15-37(42)46)51(61)40-27-34(21-23-45(40)58-55)39-24-33(6)26-48(49(39)31(3)4)65-52(62)54(41-28-56-43-17-11-8-14-36(41)43)50(60)38-16-9-12-18-44(38)57-54/h8-19,21,23,27-33,35,39,47-49,56-58H,20,22,24-26H2,1-7H3/t32-,33-,35+,39?,47-,48-,49-,54+,55-/m1/s1
InChIKeyNJJYXHKFNYRAKG-QTGPQCSCSA-N
XLogP11.07
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.11
LogP ≤ 511.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate (CID 139554583) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate is CC(C)[C@@H]1C(c2ccc3c(c2)C(=O)[C@@](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)(c2cn(C)c4ccccc24)N3)C[C@@H](C)C[C@H]1OC(=O)[C@@]1(c2c[nH]c3ccccc23)Nc2ccccc2C1=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
The InChIKey is NJJYXHKFNYRAKG-QTGPQCSCSA-N. The full InChI is InChI=1S/C55H60N4O6/c1-30(2)35-22-20-32(5)25-47(35)64-53(63)55(42-29-59(7)46-19-13-10-15-37(42)46)51(61)40-27-34(21-23-45(40)58-55)39-24-33(6)26-48(49(39)31(3)4)65-52(62)54(41-28-56-43-17-11-8-14-36(41)43)50(60)38-16-9-12-18-44(38)57-54/h8-19,21,23,27-33,35,39,47-49,56-58H,20,22,24-26H2,1-7H3/t32-,33-,35+,39?,47-,48-,49-,54+,55-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate has a molecular weight of 873.11 g/mol, XLogP of 11.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-[(2R,3R,5R)-3-[(2S)-2-(1H-indol-3-yl)-3-oxo-1H-indole-2-carbonyl]oxy-5-methyl-2-propan-2-ylcyclohexyl]-2-(1-methylindol-3-yl)-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 139554583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).