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

C23H35N7O5 — CID 18246087

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

2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 18246087) has the molecular formula C23H35N7O5 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
• PubChem CID: 18246087
• Molecular Formula: C23H35N7O5
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.27
• IUPAC Name: 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H35N7O5/c1-14(19(31)29-17(22(34)35)13-15-7-3-2-4-8-15)28-20(32)18-10-6-12-30(18)21(33)16(24)9-5-11-27-23(25)26/h2-4,7-8,14,16-18H,5-6,9-13,24H2,1H3,(H,28,32)(H,29,31)(H,34,35)(H4,25,26,27)
• InChIKey: QNYWNDSPJHKOLF-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 18246087) is 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is QNYWNDSPJHKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O5/c1-14(19(31)29-17(22(34)35)13-15-7-3-2-4-8-15)28-20(32)18-10-6-12-30(18)21(33)16(24)9-5-11-27-23(25)26/h2-4,7-8,14,16-18H,5-6,9-13,24H2,1H3,(H,28,32)(H,29,31)(H,34,35)(H4,25,26,27).

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

2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 489.58 g/mol, XLogP of -1.32, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 18246087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).