2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C23H35N7O6 — CID 22650383

About 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22650383) has the molecular formula C23H35N7O6 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22650383
• Molecular Formula: C23H35N7O6
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H35N7O6/c24-15(8-4-10-27-23(25)26)19(32)29-17(13-31)21(34)30-11-5-9-18(30)20(33)28-16(22(35)36)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,31H,4-5,8-13,24H2,(H,28,33)(H,29,32)(H,35,36)(H4,25,26,27)
• InChIKey: FYMOZJJEGGTXHY-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	-2.35
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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 22650383) is 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is NC(N)=NCCCC(N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is FYMOZJJEGGTXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O6/c24-15(8-4-10-27-23(25)26)19(32)29-17(13-31)21(34)30-11-5-9-18(30)20(33)28-16(22(35)36)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,31H,4-5,8-13,24H2,(H,28,33)(H,29,32)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 505.58 g/mol, XLogP of -2.35, 13 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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22650383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).