4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C20H37N7O7S — CID 18502625

About 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18502625) has the molecular formula C20H37N7O7S and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18502625
• Molecular Formula: C20H37N7O7S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H37N7O7S/c1-3-10(2)15(21)18(32)26-12(6-7-14(28)29)17(31)25-11(5-4-8-24-20(22)23)16(30)27-13(9-35)19(33)34/h10-13,15,35H,3-9,21H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: PAIUNACJPJUAOD-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 252.32 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	519.63
LogP ≤ 5	-2.25
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18502625) is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PAIUNACJPJUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O7S/c1-3-10(2)15(21)18(32)26-12(6-7-14(28)29)17(31)25-11(5-4-8-24-20(22)23)16(30)27-13(9-35)19(33)34/h10-13,15,35H,3-9,21H2,1-2H3,(H,25,31)(H,26,32)(H,27,30)(H,28,29)(H,33,34)(H4,22,23,24).

What are the key properties of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 519.63 g/mol, XLogP of -2.25, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18502625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).