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

C20H38N8O7 — CID 18501137

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18501137) has the molecular formula C20H38N8O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18501137
• Molecular Formula: C20H38N8O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.29
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H38N8O7/c1-3-10(2)15(22)18(33)27-11(5-4-8-25-20(23)24)16(31)26-12(6-7-14(21)30)17(32)28-13(9-29)19(34)35/h10-13,15,29H,3-9,22H2,1-2H3,(H2,21,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25)
• InChIKey: HJSAYPKLMOWVAE-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	9
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-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 18501137) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is HJSAYPKLMOWVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O7/c1-3-10(2)15(22)18(33)27-11(5-4-8-25-20(23)24)16(31)26-12(6-7-14(21)30)17(32)28-13(9-29)19(34)35/h10-13,15,29H,3-9,22H2,1-2H3,(H2,21,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)(H4,23,24,25).

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 502.57 g/mol, XLogP of -3.79, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18501137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).