(2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid

C31H36N4O3 — CID 22877482

About (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid

(2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 22877482) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid
• PubChem CID: 22877482
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid
• SMILES: CCN(N[C@@H](Cc1cn(C)c2ccccc12)C(=O)O)[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C31H36N4O3/c1-4-35(32-27(31(37)38)20-25-22-33(2)28-18-12-11-17-26(25)28)29(19-23-13-7-5-8-14-23)30(36)34(3)21-24-15-9-6-10-16-24/h5-18,22,27,29,32H,4,19-21H2,1-3H3,(H,37,38)/t27-,29-/m0/s1
• InChIKey: VNGBAXCMUXXOQY-YTMVLYRLSA-N
• XLogP: 4.27
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid (CID 22877482) is (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid is CCN(N[C@@H](Cc1cn(C)c2ccccc12)C(=O)O)[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1.

What is the InChIKey of (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid?

The InChIKey is VNGBAXCMUXXOQY-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-4-35(32-27(31(37)38)20-25-22-33(2)28-18-12-11-17-26(25)28)29(19-23-13-7-5-8-14-23)30(36)34(3)21-24-15-9-6-10-16-24/h5-18,22,27,29,32H,4,19-21H2,1-3H3,(H,37,38)/t27-,29-/m0/s1.

What are the key properties of (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid?

(2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 512.65 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-ethylhydrazinyl]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 22877482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).