2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H33N7O4 — CID 18218966

About 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18218966) has the molecular formula C22H33N7O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18218966
• Molecular Formula: C22H33N7O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.26
• IUPAC Name: 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H33N7O4/c1-12(2)18(29-19(30)15(23)7-5-9-26-22(24)25)20(31)28-17(21(32)33)10-13-11-27-16-8-4-3-6-14(13)16/h3-4,6,8,11-12,15,17-18,27H,5,7,9-10,23H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26)
• InChIKey: UTSMXMABBPFVJP-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 201.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18218966) is 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is UTSMXMABBPFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O4/c1-12(2)18(29-19(30)15(23)7-5-9-26-22(24)25)20(31)28-17(21(32)33)10-13-11-27-16-8-4-3-6-14(13)16/h3-4,6,8,11-12,15,17-18,27H,5,7,9-10,23H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H4,24,25,26).

What are the key properties of 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 459.55 g/mol, XLogP of -0.20, 12 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18218966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).