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

C19H35N7O7S — CID 18501826

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

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18501826) has the molecular formula C19H35N7O7S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18501826
• Molecular Formula: C19H35N7O7S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H35N7O7S/c1-3-9(2)14(20)17(31)25-11(7-13(27)28)16(30)24-10(5-4-6-23-19(21)22)15(29)26-12(8-34)18(32)33/h9-12,14,34H,3-8,20H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)(H4,21,22,23)
• InChIKey: UHBIBHIMAZWDJM-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 252.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	-2.64
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 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18501826) is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is UHBIBHIMAZWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7S/c1-3-9(2)14(20)17(31)25-11(7-13(27)28)16(30)24-10(5-4-6-23-19(21)22)15(29)26-12(8-34)18(32)33/h9-12,14,34H,3-8,20H2,1-2H3,(H,24,30)(H,25,31)(H,26,29)(H,27,28)(H,32,33)(H4,21,22,23).

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

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 505.60 g/mol, XLogP of -2.64, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18501826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).