1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C22H33N7O5 — CID 18485411

About 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18485411) has the molecular formula C22H33N7O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18485411
• Molecular Formula: C22H33N7O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.25
• IUPAC Name: 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H33N7O5/c23-13-18(30)27-15(8-4-10-26-22(24)25)19(31)28-16(12-14-6-2-1-3-7-14)20(32)29-11-5-9-17(29)21(33)34/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H,28,31)(H,33,34)(H4,24,25,26)
• InChIKey: QNLDYQYSMBTJQL-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	-1.71
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 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18485411) is 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QNLDYQYSMBTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O5/c23-13-18(30)27-15(8-4-10-26-22(24)25)19(31)28-16(12-14-6-2-1-3-7-14)20(32)29-11-5-9-17(29)21(33)34/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H,28,31)(H,33,34)(H4,24,25,26).

What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of -1.71, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18485411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).