4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C19H37N9O7 — CID 18245182

About 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18245182) has the molecular formula C19H37N9O7 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18245182
• Molecular Formula: C19H37N9O7
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.28
• IUPAC Name: 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H37N9O7/c20-6-2-1-5-11(26-15(31)10(21)4-3-7-25-19(23)24)16(32)28-13(9-29)17(33)27-12(18(34)35)8-14(22)30/h10-13,29H,1-9,20-21H2,(H2,22,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25)
• InChIKey: XJDOHBPITMKIOG-UHFFFAOYSA-N
• XLogP: -5.10
• TPSA: 304.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-5.10
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 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 18245182) is 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is XJDOHBPITMKIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N9O7/c20-6-2-1-5-11(26-15(31)10(21)4-3-7-25-19(23)24)16(32)28-13(9-29)17(33)27-12(18(34)35)8-14(22)30/h10-13,29H,1-9,20-21H2,(H2,22,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25).

What are the key properties of 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 503.56 g/mol, XLogP of -5.10, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18245182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).