2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C21H40N10O8 — CID 18745521

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18745521) has the molecular formula C21H40N10O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18745521
• Molecular Formula: C21H40N10O8
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H40N10O8/c1-10(32)15(22)18(37)30-12(5-3-9-28-21(25)26)16(35)29-11(4-2-8-27-20(23)24)17(36)31-13(19(38)39)6-7-14(33)34/h10-13,15,32H,2-9,22H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)(H4,23,24,27)(H4,25,26,28)
• InChIKey: KFGIKQQUWKVCOX-UHFFFAOYSA-N
• XLogP: -4.79
• TPSA: 336.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	11
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-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18745521) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is KFGIKQQUWKVCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N10O8/c1-10(32)15(22)18(37)30-12(5-3-9-28-21(25)26)16(35)29-11(4-2-8-27-20(23)24)17(36)31-13(19(38)39)6-7-14(33)34/h10-13,15,32H,2-9,22H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)(H4,23,24,27)(H4,25,26,28).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 560.61 g/mol, XLogP of -4.79, 19 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18745521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).