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

C26H43N7O5 — CID 22651950

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 22651950) has the molecular formula C26H43N7O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 22651950
• Molecular Formula: C26H43N7O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.33
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C26H43N7O5/c1-5-16(4)21(25(37)38)33-23(35)19(14-17-10-7-6-8-11-17)31-24(36)20(15(2)3)32-22(34)18(27)12-9-13-30-26(28)29/h6-8,10-11,15-16,18-21H,5,9,12-14,27H2,1-4H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)(H4,28,29,30)
• InChIKey: NGOIPIZIHZYCQC-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 22651950) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is NGOIPIZIHZYCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O5/c1-5-16(4)21(25(37)38)33-23(35)19(14-17-10-7-6-8-11-17)31-24(36)20(15(2)3)32-22(34)18(27)12-9-13-30-26(28)29/h6-8,10-11,15-16,18-21H,5,9,12-14,27H2,1-4H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)(H4,28,29,30).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 533.67 g/mol, XLogP of -0.15, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).