(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid

C28H25N5O4 — CID 102051767

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid (PubChem CID 102051767) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
• PubChem CID: 102051767
• Molecular Formula: C28H25N5O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.19
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccn1
• InChI: InChI=1S/C28H25N5O4/c34-26(23-11-5-6-12-29-23)32-24(13-17-15-30-21-9-3-1-7-19(17)21)27(35)33-25(28(36)37)14-18-16-31-22-10-4-2-8-20(18)22/h1-12,15-16,24-25,30-31H,13-14H2,(H,32,34)(H,33,35)(H,36,37)/t24-,25-/m0/s1
• InChIKey: MGDSVJQWYXEFNE-DQEYMECFSA-N
• XLogP: 3.20
• TPSA: 139.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid (CID 102051767) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccn1.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid?

The InChIKey is MGDSVJQWYXEFNE-DQEYMECFSA-N. The full InChI is InChI=1S/C28H25N5O4/c34-26(23-11-5-6-12-29-23)32-24(13-17-15-30-21-9-3-1-7-19(17)21)27(35)33-25(28(36)37)14-18-16-31-22-10-4-2-8-20(18)22/h1-12,15-16,24-25,30-31H,13-14H2,(H,32,34)(H,33,35)(H,36,37)/t24-,25-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 495.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 102051767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).