2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C23H36N8O7 — CID 22650223

About 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22650223) has the molecular formula C23H36N8O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22650223
• Molecular Formula: C23H36N8O7
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H36N8O7/c24-14(7-4-10-28-23(26)27)19(34)31-17(12-32)21(36)29-15(8-9-18(25)33)20(35)30-16(22(37)38)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,32H,4,7-12,24H2,(H2,25,33)(H,29,36)(H,30,35)(H,31,34)(H,37,38)(H4,26,27,28)
• InChIKey: MCKIMBMVSJGLDG-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 22650223) is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is MCKIMBMVSJGLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O7/c24-14(7-4-10-28-23(26)27)19(34)31-17(12-32)21(36)29-15(8-9-18(25)33)20(35)30-16(22(37)38)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,32H,4,7-12,24H2,(H2,25,33)(H,29,36)(H,30,35)(H,31,34)(H,37,38)(H4,26,27,28).

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

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 536.59 g/mol, XLogP of -3.59, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22650223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).