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

C35H34N4O4 — CID 177167789

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

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (PubChem CID 177167789) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• PubChem CID: 177167789
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
• SMILES: CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C35H34N4O4/c1-36-30(21-24-23-37-29-20-12-11-19-28(24)29)33(41)38-31(34(42)43)22-32(40)39-35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,23,30-31,36-37H,21-22H2,1H3,(H,38,41)(H,39,40)(H,42,43)/t30-,31-/m0/s1
• InChIKey: VTKMVTAEADYGFU-CONSDPRKSA-N
• XLogP: 4.37
• TPSA: 123.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid (CID 177167789) is (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid.

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

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

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

The InChIKey is VTKMVTAEADYGFU-CONSDPRKSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-36-30(21-24-23-37-29-20-12-11-19-28(24)29)33(41)38-31(34(42)43)22-32(40)39-35(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,23,30-31,36-37H,21-22H2,1H3,(H,38,41)(H,39,40)(H,42,43)/t30-,31-/m0/s1.

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

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid has a molecular weight of 574.68 g/mol, XLogP of 4.37, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid is sourced from PubChem (CID 177167789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).