ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate

C30H37N3O4 — CID 91977788

About ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate

ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 91977788) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 91977788
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCc1ccccc1
• InChI: InChI=1S/C30H37N3O4/c1-2-37-30(36)26(20-23-21-31-25-16-10-9-15-24(23)25)32-29(35)27-17-11-19-33(27)28(34)18-8-4-7-14-22-12-5-3-6-13-22/h3,5-6,9-10,12-13,15-16,21,26-27,31H,2,4,7-8,11,14,17-20H2,1H3,(H,32,35)/t26-,27-/m0/s1
• InChIKey: SOEJFKHAZVAOBU-SVBPBHIXSA-N
• XLogP: 4.55
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate (CID 91977788) is ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCc1ccccc1.

What is the InChIKey of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is SOEJFKHAZVAOBU-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-2-37-30(36)26(20-23-21-31-25-16-10-9-15-24(23)25)32-29(35)27-17-11-19-33(27)28(34)18-8-4-7-14-22-12-5-3-6-13-22/h3,5-6,9-10,12-13,15-16,21,26-27,31H,2,4,7-8,11,14,17-20H2,1H3,(H,32,35)/t26-,27-/m0/s1.

What are the key properties of ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate?

ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 503.64 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-1-(6-phenylhexanoyl)pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 91977788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).