(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

C40H35N5O5 — CID 177167788

About (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 177167788) has the molecular formula C40H35N5O5 and a molecular weight of 665.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• PubChem CID: 177167788
• Molecular Formula: C40H35N5O5
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.26
• IUPAC Name: (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• SMILES: O=C(C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccn1)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H35N5O5/c46-36(45-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-35(39(49)50)44-38(48)34(43-37(47)33-22-12-13-23-41-33)24-27-26-42-32-21-11-10-20-31(27)32/h1-23,26,34-35,42H,24-25H2,(H,43,47)(H,44,48)(H,45,46)(H,49,50)/t34-,35-/m0/s1
• InChIKey: GQLJPBAOMFWDDK-PXLJZGITSA-N
• XLogP: 4.97
• TPSA: 153.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (CID 177167788) is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is O=C(C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccn1)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The InChIKey is GQLJPBAOMFWDDK-PXLJZGITSA-N. The full InChI is InChI=1S/C40H35N5O5/c46-36(45-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-35(39(49)50)44-38(48)34(43-37(47)33-22-12-13-23-41-33)24-27-26-42-32-21-11-10-20-31(27)32/h1-23,26,34-35,42H,24-25H2,(H,43,47)(H,44,48)(H,45,46)(H,49,50)/t34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 665.75 g/mol, XLogP of 4.97, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 177167788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).