2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide

C31H49N7O4 — CID 146625876

About 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide

2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide (PubChem CID 146625876) has the molecular formula C31H49N7O4 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide
• PubChem CID: 146625876
• Molecular Formula: C31H49N7O4
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.38
• IUPAC Name: 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCC2(CC1)CC(N1CCNCC1)C2
• InChI: InChI=1S/C31H49N7O4/c1-22(2)16-26(36-27(39)20-34-29(41)25(32)17-23-6-4-3-5-7-23)30(42)35-21-28(40)38-12-8-31(9-13-38)18-24(19-31)37-14-10-33-11-15-37/h3-7,22,24-26,33H,8-21,32H2,1-2H3,(H,34,41)(H,35,42)(H,36,39)
• InChIKey: CRKYWOQEJUUTNX-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 148.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide?

The IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide (CID 146625876) is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide.

What is the SMILES notation for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide?

The canonical SMILES for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide is CC(C)CC(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)N1CCC2(CC1)CC(N1CCNCC1)C2.

What is the InChIKey of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide?

The InChIKey is CRKYWOQEJUUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O4/c1-22(2)16-26(36-27(39)20-34-29(41)25(32)17-23-6-4-3-5-7-23)30(42)35-21-28(40)38-12-8-31(9-13-38)18-24(19-31)37-14-10-33-11-15-37/h3-7,22,24-26,33H,8-21,32H2,1-2H3,(H,34,41)(H,35,42)(H,36,39).

What are the key properties of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide?

2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide has a molecular weight of 583.78 g/mol, XLogP of -0.00, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methyl-N-[2-oxo-2-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)ethyl]pentanamide is sourced from PubChem (CID 146625876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).