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

C24H47N7O5 — CID 22706049

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 22706049) has the molecular formula C24H47N7O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22706049
• Molecular Formula: C24H47N7O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.36
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C24H47N7O5/c1-7-15(6)19(31-20(32)16(25)11-13(2)3)22(34)29-17(9-8-10-28-24(26)27)21(33)30-18(23(35)36)12-14(4)5/h13-19H,7-12,25H2,1-6H3,(H,29,34)(H,30,33)(H,31,32)(H,35,36)(H4,26,27,28)
• InChIKey: SHNTVPHFDWSLPG-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	0.04
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-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 22706049) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is SHNTVPHFDWSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N7O5/c1-7-15(6)19(31-20(32)16(25)11-13(2)3)22(34)29-17(9-8-10-28-24(26)27)21(33)30-18(23(35)36)12-14(4)5/h13-19H,7-12,25H2,1-6H3,(H,29,34)(H,30,33)(H,31,32)(H,35,36)(H4,26,27,28).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 513.68 g/mol, XLogP of 0.04, 17 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-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22706049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).