2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C25H40N8O6 — CID 18245727

About 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18245727) has the molecular formula C25H40N8O6 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18245727
• Molecular Formula: C25H40N8O6
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C25H40N8O6/c1-3-14(2)20(24(38)39)33-23(37)18(13-19(27)34)32-22(36)17(12-15-8-5-4-6-9-15)31-21(35)16(26)10-7-11-30-25(28)29/h4-6,8-9,14,16-18,20H,3,7,10-13,26H2,1-2H3,(H2,27,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30)
• InChIKey: KBDPYVFILRIDBQ-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	-1.93
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-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18245727) is 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is KBDPYVFILRIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O6/c1-3-14(2)20(24(38)39)33-23(37)18(13-19(27)34)32-22(36)17(12-15-8-5-4-6-9-15)31-21(35)16(26)10-7-11-30-25(28)29/h4-6,8-9,14,16-18,20H,3,7,10-13,26H2,1-2H3,(H2,27,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)(H4,28,29,30).

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

2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 548.65 g/mol, XLogP of -1.93, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18245727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).