2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C23H35N7O6 — CID 19950291

About 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19950291) has the molecular formula C23H35N7O6 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19950291
• Molecular Formula: C23H35N7O6
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H35N7O6/c1-13(28-19(32)16(24)12-14-6-8-15(31)9-7-14)21(34)30-11-3-5-18(30)20(33)29-17(22(35)36)4-2-10-27-23(25)26/h6-9,13,16-18,31H,2-5,10-12,24H2,1H3,(H,28,32)(H,29,33)(H,35,36)(H4,25,26,27)
• InChIKey: ZBOMSOOLYIYMCL-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	7
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-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19950291) is 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is ZBOMSOOLYIYMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O6/c1-13(28-19(32)16(24)12-14-6-8-15(31)9-7-14)21(34)30-11-3-5-18(30)20(33)29-17(22(35)36)4-2-10-27-23(25)26/h6-9,13,16-18,31H,2-5,10-12,24H2,1H3,(H,28,32)(H,29,33)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 505.58 g/mol, XLogP of -1.62, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19950291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).