2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H37N7O6 — CID 18240916

About 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18240916) has the molecular formula C23H37N7O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18240916
• Molecular Formula: C23H37N7O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C23H37N7O6/c1-12(2)18(21(34)29-17(22(35)36)11-14-6-8-15(31)9-7-14)30-19(32)13(3)28-20(33)16(24)5-4-10-27-23(25)26/h6-9,12-13,16-18,31H,4-5,10-11,24H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27)
• InChIKey: WNNXWCPUGCMFMP-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18240916) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is WNNXWCPUGCMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O6/c1-12(2)18(21(34)29-17(22(35)36)11-14-6-8-15(31)9-7-14)30-19(32)13(3)28-20(33)16(24)5-4-10-27-23(25)26/h6-9,12-13,16-18,31H,4-5,10-11,24H2,1-3H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of -1.47, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18240916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).