(2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H32N6O4 — CID 88653183

About (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 88653183) has the molecular formula C17H32N6O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 88653183
• Molecular Formula: C17H32N6O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.25
• IUPAC Name: (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)N1CCCC1C(=O)N[C@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H32N6O4/c1-3-10(2)13(18)15(25)23-9-5-7-12(23)14(24)22-11(16(26)27)6-4-8-21-17(19)20/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t10?,11-,12?,13?/m1/s1
• InChIKey: SVZFKLBRCYCIIY-QVBJCFTNSA-N
• XLogP: -1.03
• TPSA: 177.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 88653183) is (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(N)C(=O)N1CCCC1C(=O)N[C@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is SVZFKLBRCYCIIY-QVBJCFTNSA-N. The full InChI is InChI=1S/C17H32N6O4/c1-3-10(2)13(18)15(25)23-9-5-7-12(23)14(24)22-11(16(26)27)6-4-8-21-17(19)20/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t10?,11-,12?,13?/m1/s1.

What are the key properties of (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 384.48 g/mol, XLogP of -1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 88653183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).