2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C22H39N7O7 — CID 18501287

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

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18501287) has the molecular formula C22H39N7O7 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 18501287
• Molecular Formula: C22H39N7O7
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.29
• IUPAC Name: 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H39N7O7/c1-3-12(2)17(23)19(33)27-13(6-4-10-26-22(24)25)20(34)29-11-5-7-15(29)18(32)28-14(21(35)36)8-9-16(30)31/h12-15,17H,3-11,23H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: BPLKKZHGKKLKBP-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	-1.68
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-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18501287) is 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

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

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

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

The InChIKey is BPLKKZHGKKLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O7/c1-3-12(2)17(23)19(33)27-13(6-4-10-26-22(24)25)20(34)29-11-5-7-15(29)18(32)28-14(21(35)36)8-9-16(30)31/h12-15,17H,3-11,23H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,24,25,26).

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

2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 513.60 g/mol, XLogP of -1.68, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18501287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).