2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H38N8O7 — CID 14389342

About 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 14389342) 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]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 14389342
• 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]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O7/c1-3-10(2)15(22)18(33)28-13(9-29)17(32)26-11(6-7-14(21)30)16(31)27-12(19(34)35)5-4-8-25-20(23)24/h10-13,15,29H,3-9,22H2,1-2H3,(H2,21,30)(H,26,32)(H,27,31)(H,28,33)(H,34,35)(H4,23,24,25)
• InChIKey: MQJDOMUTPQPWKT-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]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 14389342) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

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

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 14389342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).