2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C22H35N7O6 — CID 18237773

About 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18237773) has the molecular formula C22H35N7O6 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18237773
• Molecular Formula: C22H35N7O6
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.26
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C22H35N7O6/c1-12(23)18(31)28-16(11-14-7-4-3-5-8-14)20(33)27-15(9-6-10-26-22(24)25)19(32)29-17(13(2)30)21(34)35/h3-5,7-8,12-13,15-17,30H,6,9-11,23H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)(H4,24,25,26)
• InChIKey: CISFFSYIPHCKDQ-UHFFFAOYSA-N
• XLogP: -2.45
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	-2.45
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 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 18237773) is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is CISFFSYIPHCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O6/c1-12(23)18(31)28-16(11-14-7-4-3-5-8-14)20(33)27-15(9-6-10-26-22(24)25)19(32)29-17(13(2)30)21(34)35/h3-5,7-8,12-13,15-17,30H,6,9-11,23H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)(H,34,35)(H4,24,25,26).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 493.57 g/mol, XLogP of -2.45, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18237773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).