2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

C24H39N7O5 — CID 18236584

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18236584) has the molecular formula C24H39N7O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18236584
• Molecular Formula: C24H39N7O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.30
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H39N7O5/c1-14(2)12-18(30-20(32)15(3)25)22(34)29-17(10-7-11-28-24(26)27)21(33)31-19(23(35)36)13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19H,7,10-13,25H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,26,27,28)
• InChIKey: YBMRQYLLPZQECW-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 18236584) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(C)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is YBMRQYLLPZQECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O5/c1-14(2)12-18(30-20(32)15(3)25)22(34)29-17(10-7-11-28-24(26)27)21(33)31-19(23(35)36)13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-19H,7,10-13,25H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,26,27,28).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of -0.79, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18236584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).