2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C20H33N7O11 — CID 18263676

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18263676) has the molecular formula C20H33N7O11 and a molecular weight of 547.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18263676
• Molecular Formula: C20H33N7O11
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H33N7O11/c21-9(3-5-13(28)29)16(34)27-12(8-15(32)33)18(36)25-10(2-1-7-24-20(22)23)17(35)26-11(19(37)38)4-6-14(30)31/h9-12H,1-8,21H2,(H,25,36)(H,26,35)(H,27,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)(H4,22,23,24)
• InChIKey: UCIHQKPZOWGJOQ-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 326.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18263676) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is NC(N)=NCCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is UCIHQKPZOWGJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O11/c21-9(3-5-13(28)29)16(34)27-12(8-15(32)33)18(36)25-10(2-1-7-24-20(22)23)17(35)26-11(19(37)38)4-6-14(30)31/h9-12H,1-8,21H2,(H,25,36)(H,26,35)(H,27,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)(H4,22,23,24).

What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 547.52 g/mol, XLogP of -3.89, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18263676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).