2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

C25H41N7O6 — CID 18245873

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18245873) has the molecular formula C25H41N7O6 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18245873
• Molecular Formula: C25H41N7O6
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.31
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C25H41N7O6/c1-4-14(2)19(23(36)32-20(15(3)33)24(37)38)31-22(35)18(13-16-9-6-5-7-10-16)30-21(34)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20,33H,4,8,11-13,26H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H4,27,28,29)
• InChIKey: IABSSPYOZKVKBP-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	-1.42
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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 18245873) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is IABSSPYOZKVKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O6/c1-4-14(2)19(23(36)32-20(15(3)33)24(37)38)31-22(35)18(13-16-9-6-5-7-10-16)30-21(34)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20,33H,4,8,11-13,26H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H4,27,28,29).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 535.65 g/mol, XLogP of -1.42, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18245873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).