tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)

C52H52N8O12Ti — CID 157481600

IUPACtetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C13H14N2O3.Ti/c4*1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;/h4*2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);/q;;;;+4/p-4/t4*12-;/m0000./s1
InChIKeyBWFLJEBZOQUCJP-HELSCWPJSA-J
MW1028.90 g/mol
LogP-0.14
Rot. Bonds16

About tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)

tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) (PubChem CID 157481600) has the molecular formula C52H52N8O12Ti and a molecular weight of 1028.90 g/mol. Its IUPAC name is tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+).

Molecular Properties

Compound Nametetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)
PubChem CID157481600
Molecular FormulaC52H52N8O12Ti
Molecular Weight1028.90 g/mol
Exact Mass1028.32
IUPAC Nametetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ti+4]
InChIInChI=1S/4C13H14N2O3.Ti/c4*1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;/h4*2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);/q;;;;+4/p-4/t4*12-;/m0000./s1
InChIKeyBWFLJEBZOQUCJP-HELSCWPJSA-J
XLogP-0.14
TPSA340.08 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.90
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) 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 tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)?
The IUPAC name of tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) (CID 157481600) is tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+).
What is the SMILES notation for tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)?
The canonical SMILES for tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ti+4].
What is the InChIKey of tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)?
The InChIKey is BWFLJEBZOQUCJP-HELSCWPJSA-J. The full InChI is InChI=1S/4C13H14N2O3.Ti/c4*1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11;/h4*2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18);/q;;;;+4/p-4/t4*12-;/m0000./s1.
What are the key properties of tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+)?
tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) has a molecular weight of 1028.90 g/mol, XLogP of -0.14, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-acetamido-3-(1H-indol-3-yl)propanoate);titanium(4+) is sourced from PubChem (CID 157481600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).