2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C24H41N7O5 — CID 118551231

About 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 118551231) has the molecular formula C24H41N7O5 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 118551231
• Molecular Formula: C24H41N7O5
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.32
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)N)NC(=O)C(C)N)C(=O)O
• InChI: InChI=1S/C24H41N7O5/c1-14(2)12-19(23(35)36)31-22(34)18(13-16-8-5-4-6-9-16)30-21(33)17(29-20(32)15(3)25)10-7-11-28-24(26)27/h4-6,8-9,14-15,17-19,24,28H,7,10-13,25-27H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
• InChIKey: NXGWSXPHBGLLHD-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 214.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 118551231) is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(N)N)NC(=O)C(C)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NXGWSXPHBGLLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O5/c1-14(2)12-19(23(35)36)31-22(34)18(13-16-8-5-4-6-9-16)30-21(33)17(29-20(32)15(3)25)10-7-11-28-24(26)27/h4-6,8-9,14-15,17-19,24,28H,7,10-13,25-27H2,1-3H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 507.64 g/mol, XLogP of -1.27, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 118551231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).