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

C21H41N7O5 — CID 18233165

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

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18233165) has the molecular formula C21H41N7O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18233165
• Molecular Formula: C21H41N7O5
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.32
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)CC)C(=O)O
• InChI: InChI=1S/C21H41N7O5/c1-6-11(3)15(19(31)28-16(20(32)33)12(4)7-2)27-18(30)14(26-17(29)13(5)22)9-8-10-25-21(23)24/h11-16H,6-10,22H2,1-5H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25)
• InChIKey: QRCKRRJUUBGURC-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	-0.98
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)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 18233165) is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is QRCKRRJUUBGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O5/c1-6-11(3)15(19(31)28-16(20(32)33)12(4)7-2)27-18(30)14(26-17(29)13(5)22)9-8-10-25-21(23)24/h11-16H,6-10,22H2,1-5H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H4,23,24,25).

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

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 471.60 g/mol, XLogP of -0.98, 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)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18233165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).