bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)

C32H42N6O8 — CID 67364029

IUPACbis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C11H12N2O2.2C5H9NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*7-5(8)4-2-1-3-6-4/h2*1-4,6,9,13H,5,12H2,(H,14,15);2*4,6H,1-3H2,(H,7,8)/t2*9-;2*4-/m0000/s1
InChIKeyRAGHPYHEGSNFHB-ZSAPKLTKSA-N
MW638.72 g/mol
LogP1.89
Rot. Bonds8

About bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)

bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 67364029) has the molecular formula C32H42N6O8 and a molecular weight of 638.72 g/mol. Its IUPAC name is bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

Compound Namebis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)
PubChem CID67364029
Molecular FormulaC32H42N6O8
Molecular Weight638.72 g/mol
Exact Mass638.31
IUPAC Namebis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C11H12N2O2.2C5H9NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*7-5(8)4-2-1-3-6-4/h2*1-4,6,9,13H,5,12H2,(H,14,15);2*4,6H,1-3H2,(H,7,8)/t2*9-;2*4-/m0000/s1
InChIKeyRAGHPYHEGSNFHB-ZSAPKLTKSA-N
XLogP1.89
TPSA256.88 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 51.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)?
The IUPAC name of bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid) (CID 67364029) is bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid).
What is the SMILES notation for bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)?
The canonical SMILES for bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid) is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)?
The InChIKey is RAGHPYHEGSNFHB-ZSAPKLTKSA-N. The full InChI is InChI=1S/2C11H12N2O2.2C5H9NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*7-5(8)4-2-1-3-6-4/h2*1-4,6,9,13H,5,12H2,(H,14,15);2*4,6H,1-3H2,(H,7,8)/t2*9-;2*4-/m0000/s1.
What are the key properties of bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid)?
bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 638.72 g/mol, XLogP of 1.89, 8 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);bis((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 67364029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).