2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C21H32N8O6 — CID 18241462

About 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 18241462) has the molecular formula C21H32N8O6 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18241462
• Molecular Formula: C21H32N8O6
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H32N8O6/c22-13(7-4-8-26-21(24)25)18(32)29-14(10-16(23)30)19(33)27-11-17(31)28-15(20(34)35)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,22H2,(H2,23,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35)(H4,24,25,26)
• InChIKey: OGXCDDPKHZRDRN-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 18241462) is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(=O)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is OGXCDDPKHZRDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O6/c22-13(7-4-8-26-21(24)25)18(32)29-14(10-16(23)30)19(33)27-11-17(31)28-15(20(34)35)9-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11,22H2,(H2,23,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35)(H4,24,25,26).

What are the key properties of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 492.54 g/mol, XLogP of -3.34, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18241462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).