2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C20H40N10O6 — CID 18241304

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18241304) has the molecular formula C20H40N10O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18241304
• Molecular Formula: C20H40N10O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.31
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H40N10O6/c1-10(2)14(17(34)29-13(9-31)18(35)36)30-16(33)12(6-4-8-27-20(24)25)28-15(32)11(21)5-3-7-26-19(22)23/h10-14,31H,3-9,21H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,22,23,26)(H4,24,25,27)
• InChIKey: HMRULYWEVGDQCL-UHFFFAOYSA-N
• XLogP: -4.39
• TPSA: 299.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 18241304) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is HMRULYWEVGDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N10O6/c1-10(2)14(17(34)29-13(9-31)18(35)36)30-16(33)12(6-4-8-27-20(24)25)28-15(32)11(21)5-3-7-26-19(22)23/h10-14,31H,3-9,21H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,22,23,26)(H4,24,25,27).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 516.60 g/mol, XLogP of -4.39, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).