2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

C16H31N7O5 — CID 18484791

About 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18484791) has the molecular formula C16H31N7O5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18484791
• Molecular Formula: C16H31N7O5
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.24
• IUPAC Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H31N7O5/c1-8(2)12(15(27)28)23-14(26)10(5-4-6-20-16(18)19)22-13(25)9(3)21-11(24)7-17/h8-10,12H,4-7,17H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H4,18,19,20)
• InChIKey: FENMJHJFGRJKEJ-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	-2.79
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-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid (CID 18484791) is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is CC(NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FENMJHJFGRJKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5/c1-8(2)12(15(27)28)23-14(26)10(5-4-6-20-16(18)19)22-13(25)9(3)21-11(24)7-17/h8-10,12H,4-7,17H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H4,18,19,20).

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

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 401.47 g/mol, XLogP of -2.79, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18484791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).