2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

C21H39N7O6 — CID 18750716

About 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18750716) has the molecular formula C21H39N7O6 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18750716
• Molecular Formula: C21H39N7O6
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.30
• IUPAC Name: 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C21H39N7O6/c1-4-11(2)16(20(33)34)27-17(30)13(7-5-9-25-21(23)24)26-18(31)14-8-6-10-28(14)19(32)15(22)12(3)29/h11-16,29H,4-10,22H2,1-3H3,(H,26,31)(H,27,30)(H,33,34)(H4,23,24,25)
• InChIKey: BCOBFSIBLSTTAH-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
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-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (CID 18750716) is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BCOBFSIBLSTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O6/c1-4-11(2)16(20(33)34)27-17(30)13(7-5-9-25-21(23)24)26-18(31)14-8-6-10-28(14)19(32)15(22)12(3)29/h11-16,29H,4-10,22H2,1-3H3,(H,26,31)(H,27,30)(H,33,34)(H4,23,24,25).

What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 485.59 g/mol, XLogP of -2.16, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18750716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).