(2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H28N8O5 — CID 155282833

About (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155282833) has the molecular formula C22H28N8O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 155282833
• Molecular Formula: C22H28N8O5
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.22
• IUPAC Name: (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NNC(=O)c1ccccc1C(=O)NN(Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H28N8O5/c23-21(24)26-12-6-11-17(20(33)34)27-22(35)30(13-14-7-2-1-3-8-14)29-19(32)16-10-5-4-9-15(16)18(31)28-25/h1-5,7-10,17H,6,11-13,25H2,(H,27,35)(H,28,31)(H,29,32)(H,33,34)(H4,23,24,26)/t17-/m1/s1
• InChIKey: IHPRQMVJMXKXNX-QGZVFWFLSA-N
• XLogP: -0.35
• TPSA: 218.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155282833) is (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NNC(=O)c1ccccc1C(=O)NN(Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IHPRQMVJMXKXNX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N8O5/c23-21(24)26-12-6-11-17(20(33)34)27-22(35)30(13-14-7-2-1-3-8-14)29-19(32)16-10-5-4-9-15(16)18(31)28-25/h1-5,7-10,17H,6,11-13,25H2,(H,27,35)(H,28,31)(H,29,32)(H,33,34)(H4,23,24,26)/t17-/m1/s1.

What are the key properties of (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 484.52 g/mol, XLogP of -0.35, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[benzyl-[[2-(hydrazinecarbonyl)benzoyl]amino]carbamoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155282833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).