2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H38N8O7 — CID 18748733

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18748733) has the molecular formula C20H38N8O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18748733
• Molecular Formula: C20H38N8O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.29
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O7/c1-4-9(2)15(28-17(32)14(22)10(3)29)18(33)27-12(8-13(21)30)16(31)26-11(19(34)35)6-5-7-25-20(23)24/h9-12,14-15,29H,4-8,22H2,1-3H3,(H2,21,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25)
• InChIKey: HQRGYSGSFCWDQH-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18748733) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HQRGYSGSFCWDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O7/c1-4-9(2)15(28-17(32)14(22)10(3)29)18(33)27-12(8-13(21)30)16(31)26-11(19(34)35)6-5-7-25-20(23)24/h9-12,14-15,29H,4-8,22H2,1-3H3,(H2,21,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25).

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

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 502.57 g/mol, XLogP of -3.79, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18748733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).