(2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole

C30H41N5O5 — CID 178113083

About (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole

(2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole (PubChem CID 178113083) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole
• PubChem CID: 178113083
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole
• SMILES: CCC(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(N)Cc1ccccc1.Cc1c[nH]c2ccccc12.O=CO
• InChI: InChI=1S/C20H30N4O3.C9H9N.CH2O2/c1-3-14(2)23-20(27)17-10-7-11-24(17)18(25)13-22-19(26)16(21)12-15-8-5-4-6-9-15;1-7-6-10-9-5-3-2-4-8(7)9;2-1-3/h4-6,8-9,14,16-17H,3,7,10-13,21H2,1-2H3,(H,22,26)(H,23,27);2-6,10H,1H3;1H,(H,2,3)/t14?,16?,17-;;/m0../s1
• InChIKey: VTURULNUDCHEBC-VEPSROSNSA-N
• XLogP: 2.76
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole?

The IUPAC name of (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole (CID 178113083) is (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole.

What is the SMILES notation for (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole?

The canonical SMILES for (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole is CCC(C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(N)Cc1ccccc1.Cc1c[nH]c2ccccc12.O=CO.

What is the InChIKey of (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole?

The InChIKey is VTURULNUDCHEBC-VEPSROSNSA-N. The full InChI is InChI=1S/C20H30N4O3.C9H9N.CH2O2/c1-3-14(2)23-20(27)17-10-7-11-24(17)18(25)13-22-19(26)16(21)12-15-8-5-4-6-9-15;1-7-6-10-9-5-3-2-4-8(7)9;2-1-3/h4-6,8-9,14,16-17H,3,7,10-13,21H2,1-2H3,(H,22,26)(H,23,27);2-6,10H,1H3;1H,(H,2,3)/t14?,16?,17-;;/m0../s1.

What are the key properties of (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole?

(2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole has a molecular weight of 551.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]-N-butan-2-ylpyrrolidine-2-carboxamide;formic acid;3-methyl-1H-indole is sourced from PubChem (CID 178113083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).