4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C21H37N7O7 — CID 18246192

About 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18246192) has the molecular formula C21H37N7O7 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18246192
• Molecular Formula: C21H37N7O7
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.28
• IUPAC Name: 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H37N7O7/c1-11(2)16(20(34)35)27-17(31)13(7-8-15(29)30)26-18(32)14-6-4-10-28(14)19(33)12(22)5-3-9-25-21(23)24/h11-14,16H,3-10,22H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,23,24,25)
• InChIKey: IFBFNSDLLCCGBP-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	-2.07
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 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 18246192) is 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is IFBFNSDLLCCGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O7/c1-11(2)16(20(34)35)27-17(31)13(7-8-15(29)30)26-18(32)14-6-4-10-28(14)19(33)12(22)5-3-9-25-21(23)24/h11-14,16H,3-10,22H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35)(H4,23,24,25).

What are the key properties of 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 499.57 g/mol, XLogP of -2.07, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18246192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).