2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C19H37N7O6S — CID 18242437

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18242437) has the molecular formula C19H37N7O6S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18242437
• Molecular Formula: C19H37N7O6S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.25
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O
• InChI: InChI=1S/C19H37N7O6S/c1-9(2)7-12(18(31)32)24-17(30)14(10(3)27)26-16(29)13(8-33)25-15(28)11(20)5-4-6-23-19(21)22/h9-14,27,33H,4-8,20H2,1-3H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H4,21,22,23)
• InChIKey: CSITZXAFOHLXJU-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 235.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	-2.74
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 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 18242437) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(CS)NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CSITZXAFOHLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O6S/c1-9(2)7-12(18(31)32)24-17(30)14(10(3)27)26-16(29)13(8-33)25-15(28)11(20)5-4-6-23-19(21)22/h9-14,27,33H,4-8,20H2,1-3H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)(H4,21,22,23).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 491.62 g/mol, XLogP of -2.74, 15 rotatable bonds, 9 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]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18242437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).