4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C22H33N7O7 — CID 18265265

About 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265265) has the molecular formula C22H33N7O7 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18265265
• Molecular Formula: C22H33N7O7
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.24
• IUPAC Name: 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N7O7/c23-14(8-9-18(31)32)19(33)27-12-17(30)28-15(7-4-10-26-22(24)25)20(34)29-16(21(35)36)11-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12,23H2,(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)(H4,24,25,26)
• InChIKey: AFTBDYKFTASVIN-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	8
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 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265265) is 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is AFTBDYKFTASVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O7/c23-14(8-9-18(31)32)19(33)27-12-17(30)28-15(7-4-10-26-22(24)25)20(34)29-16(21(35)36)11-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12,23H2,(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)(H4,24,25,26).

What are the key properties of 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 507.55 g/mol, XLogP of -2.35, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).