[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate

C48H46N4O8 — CID 142492786

IUPAC[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OC[C@H](OC(=O)CCc1c[nH]c2ccccc12)[C@@H](COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2/t43-,44+
InChIKeyFEXAIXUHBHCMDO-PIYFIQLCSA-N
MW806.92 g/mol
LogP8.35
Rot. Bonds19

About [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate

[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 142492786) has the molecular formula C48H46N4O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate
PubChem CID142492786
Molecular FormulaC48H46N4O8
Molecular Weight806.92 g/mol
Exact Mass806.33
IUPAC Name[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OC[C@H](OC(=O)CCc1c[nH]c2ccccc12)[C@@H](COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2/t43-,44+
InChIKeyFEXAIXUHBHCMDO-PIYFIQLCSA-N
XLogP8.35
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate (CID 142492786) is [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OC[C@H](OC(=O)CCc1c[nH]c2ccccc12)[C@@H](COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is FEXAIXUHBHCMDO-PIYFIQLCSA-N. The full InChI is InChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2/t43-,44+.
What are the key properties of [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate?
[(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 806.92 g/mol, XLogP of 8.35, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 142492786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).