4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C19H37N11O7 — CID 22650113

About 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 22650113) has the molecular formula C19H37N11O7 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22650113
• Molecular Formula: C19H37N11O7
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.29
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H37N11O7/c20-9(3-1-5-26-18(22)23)14(33)30-12(8-31)16(35)28-10(4-2-6-27-19(24)25)15(34)29-11(17(36)37)7-13(21)32/h9-12,31H,1-8,20H2,(H2,21,32)(H,28,35)(H,29,34)(H,30,33)(H,36,37)(H4,22,23,26)(H4,24,25,27)
• InChIKey: URAGCSZEGISAAC-UHFFFAOYSA-N
• XLogP: -6.17
• TPSA: 342.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	-6.17
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 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 22650113) is 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is URAGCSZEGISAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N11O7/c20-9(3-1-5-26-18(22)23)14(33)30-12(8-31)16(35)28-10(4-2-6-27-19(24)25)15(34)29-11(17(36)37)7-13(21)32/h9-12,31H,1-8,20H2,(H2,21,32)(H,28,35)(H,29,34)(H,30,33)(H,36,37)(H4,22,23,26)(H4,24,25,27).

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

4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 531.58 g/mol, XLogP of -6.17, 18 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22650113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).