2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C16H30N8O7 — CID 18241465

About 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18241465) has the molecular formula C16H30N8O7 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18241465
• Molecular Formula: C16H30N8O7
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.22
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H30N8O7/c1-7(25)12(15(30)31)24-11(27)6-22-14(29)9(5-10(18)26)23-13(28)8(17)3-2-4-21-16(19)20/h7-9,12,25H,2-6,17H2,1H3,(H2,18,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)(H4,19,20,21)
• InChIKey: DOGFWVVVGFJKOP-UHFFFAOYSA-N
• XLogP: -5.21
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	-5.21
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-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 18241465) is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The InChIKey is DOGFWVVVGFJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O7/c1-7(25)12(15(30)31)24-11(27)6-22-14(29)9(5-10(18)26)23-13(28)8(17)3-2-4-21-16(19)20/h7-9,12,25H,2-6,17H2,1H3,(H2,18,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)(H4,19,20,21).

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

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 446.47 g/mol, XLogP of -5.21, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18241465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).