[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate

C77H82N8O12 — CID 59034275

IUPAC[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(N)Cc3c[nH]c4ccccc34)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1
InChIInChI=1S/C77H82N8O12/c78-62(32-48-34-82-64-23-11-7-19-54(48)64)74(88)92-40-52-30-50(38-94-76(90)70(80)58-36-84-66-25-13-9-21-56(58)66)60(42-96-72(86)44-15-3-1-4-16-44)68(52)46-27-28-47(29-46)69-53(41-93-75(89)63(79)33-49-35-83-65-24-12-8-20-55(49)65)31-51(61(69)43-97-73(87)45-17-5-2-6-18-45)39-95-77(91)71(81)59-37-85-67-26-14-10-22-57(59)67/h1-26,34-37,46-47,50-53,60-63,68-71,82-85H,27-33,38-43,78-81H2/t46?,47?,50?,51?,52?,53?,60?,61?,62?,63?,68-,69+,70?,71?
InChIKeyZLCYZDKUEBAYMS-XFOQXVKFSA-N
MW1311.55 g/mol
LogP10.49
Rot. Bonds26

About [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate

[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate (PubChem CID 59034275) has the molecular formula C77H82N8O12 and a molecular weight of 1311.55 g/mol. Its IUPAC name is [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
PubChem CID59034275
Molecular FormulaC77H82N8O12
Molecular Weight1311.55 g/mol
Exact Mass1310.61
IUPAC Name[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(N)Cc3c[nH]c4ccccc34)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1
InChIInChI=1S/C77H82N8O12/c78-62(32-48-34-82-64-23-11-7-19-54(48)64)74(88)92-40-52-30-50(38-94-76(90)70(80)58-36-84-66-25-13-9-21-56(58)66)60(42-96-72(86)44-15-3-1-4-16-44)68(52)46-27-28-47(29-46)69-53(41-93-75(89)63(79)33-49-35-83-65-24-12-8-20-55(49)65)31-51(61(69)43-97-73(87)45-17-5-2-6-18-45)39-95-77(91)71(81)59-37-85-67-26-14-10-22-57(59)67/h1-26,34-37,46-47,50-53,60-63,68-71,82-85H,27-33,38-43,78-81H2/t46?,47?,50?,51?,52?,53?,60?,61?,62?,63?,68-,69+,70?,71?
InChIKeyZLCYZDKUEBAYMS-XFOQXVKFSA-N
XLogP10.49
TPSA325.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001311.55
LogP ≤ 510.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate with MolForge

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Related Compounds

benzyl 1-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]ethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 49865751
ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
CID 164678768
ethyl 2-[3-ethoxycarbonyl-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-4-phenyl-5-(1H-pyrrol-2-yl)-1H-pyrrole-3-carboxylate
CID 168304853
methyl 5-amino-3-[1,2,2-tris(5-amino-1H-indol-3-yl)-1-phenylethyl]-1H-indole-4-carboxylate
CID 54102949
[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1R,3S)-3-[(1S,2R,3S,5R)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
CID 58883141
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
CID 59034281
[(1R,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-[(1S,3R)-3-[(2S,3R,5S)-3,5-bis[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]cyclopentyl]methyl benzoate
CID 91191622
[1-(1H-indol-3-yl)-2-methyl-3,7-diphenylheptan-3-yl] 2-benzyl-2-(1H-indol-3-yl)-3-[1-(1H-indol-2-yl)ethyl]-6-phenyl-3-(2-phenylethyl)hexanoate
CID 141348522
[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate
CID 142492685
[(2R)-2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate
CID 146458117
[2-[(2R,3R,4S)-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]oxolan-2-yl]-2-[2-(1H-indol-3-yl)acetyl]oxyethyl] 2-(1H-indol-3-yl)acetate
CID 146458118
5-methyl-1H-indene;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole;6-methyl-1H-indole;6-methyl-3H-indole;2-methyl-1H-indole-5-carboxylic acid;5-methyl-1H-isoindole;methyl 2-methyl-1H-indole-5-carboxylate
CID 157266905

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?
The IUPAC name of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate (CID 59034275) is [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate.
What is the SMILES notation for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?
The canonical SMILES for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate is NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(N)Cc3c[nH]c4ccccc34)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1.
What is the InChIKey of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?
The InChIKey is ZLCYZDKUEBAYMS-XFOQXVKFSA-N. The full InChI is InChI=1S/C77H82N8O12/c78-62(32-48-34-82-64-23-11-7-19-54(48)64)74(88)92-40-52-30-50(38-94-76(90)70(80)58-36-84-66-25-13-9-21-56(58)66)60(42-96-72(86)44-15-3-1-4-16-44)68(52)46-27-28-47(29-46)69-53(41-93-75(89)63(79)33-49-35-83-65-24-12-8-20-55(49)65)31-51(61(69)43-97-73(87)45-17-5-2-6-18-45)39-95-77(91)71(81)59-37-85-67-26-14-10-22-57(59)67/h1-26,34-37,46-47,50-53,60-63,68-71,82-85H,27-33,38-43,78-81H2/t46?,47?,50?,51?,52?,53?,60?,61?,62?,63?,68-,69+,70?,71?.
What are the key properties of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?
[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate has a molecular weight of 1311.55 g/mol, XLogP of 10.49, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-5-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]-2-(benzoyloxymethyl)cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate is sourced from PubChem (CID 59034275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).