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

C18H33N5O7S2 — CID 18251514

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

3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18251514) has the molecular formula C18H33N5O7S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18251514
• Molecular Formula: C18H33N5O7S2
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.18
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H33N5O7S2/c1-32-7-5-12(21-15(26)10(20)8-14(24)25)17(28)22-11(4-2-3-6-19)16(27)23-13(9-31)18(29)30/h10-13,31H,2-9,19-20H2,1H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30)
• InChIKey: VBLQAFLAEPPTDQ-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18251514) is 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is VBLQAFLAEPPTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O7S2/c1-32-7-5-12(21-15(26)10(20)8-14(24)25)17(28)22-11(4-2-3-6-19)16(27)23-13(9-31)18(29)30/h10-13,31H,2-9,19-20H2,1H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)(H,29,30).

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

3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 495.62 g/mol, XLogP of -1.86, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[6-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18251514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).