4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid

C19H35N5O7S — CID 18502026

About 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid

4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18502026) has the molecular formula C19H35N5O7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18502026
• Molecular Formula: C19H35N5O7S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C19H35N5O7S/c1-3-10(2)15(21)18(29)23-12(8-14(25)26)17(28)22-11(6-4-5-7-20)16(27)24-13(9-32)19(30)31/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31)
• InChIKey: WYUXNGDRSSTAKS-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid (CID 18502026) is 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is WYUXNGDRSSTAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7S/c1-3-10(2)15(21)18(29)23-12(8-14(25)26)17(28)22-11(6-4-5-7-20)16(27)24-13(9-32)19(30)31/h10-13,15,32H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,27)(H,25,26)(H,30,31).

What are the key properties of 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid?

4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 477.58 g/mol, XLogP of -1.57, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18502026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).