2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

C22H35N7O7 — CID 18745855

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 18745855) has the molecular formula C22H35N7O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 18745855
• Molecular Formula: C22H35N7O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C22H35N7O7/c1-11(21(35)36)27-19(33)16(10-13-5-7-14(31)8-6-13)29-18(32)15(4-3-9-26-22(24)25)28-20(34)17(23)12(2)30/h5-8,11-12,15-17,30-31H,3-4,9-10,23H2,1-2H3,(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26)
• InChIKey: CSZGJHLZFNPSTQ-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-2.74
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-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 18745855) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

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

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

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

The InChIKey is CSZGJHLZFNPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O7/c1-11(21(35)36)27-19(33)16(10-13-5-7-14(31)8-6-13)29-18(32)15(4-3-9-26-22(24)25)28-20(34)17(23)12(2)30/h5-8,11-12,15-17,30-31H,3-4,9-10,23H2,1-2H3,(H,27,33)(H,28,34)(H,29,32)(H,35,36)(H4,24,25,26).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 509.56 g/mol, XLogP of -2.74, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18745855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).