2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C20H37N7O7 — CID 22651762

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 22651762) has the molecular formula C20H37N7O7 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22651762
• Molecular Formula: C20H37N7O7
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.28
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C20H37N7O7/c1-9(2)14(26-16(30)11(21)6-5-7-24-20(22)23)18(32)25-12(8-13(28)29)17(31)27-15(10(3)4)19(33)34/h9-12,14-15H,5-8,21H2,1-4H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: ZNQPIXCSENEELL-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	-2.31
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-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 22651762) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)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-carboxypropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is ZNQPIXCSENEELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O7/c1-9(2)14(26-16(30)11(21)6-5-7-24-20(22)23)18(32)25-12(8-13(28)29)17(31)27-15(10(3)4)19(33)34/h9-12,14-15H,5-8,21H2,1-4H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)(H4,22,23,24).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 487.56 g/mol, XLogP of -2.31, 15 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-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22651762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).