4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C19H27N9O6S — CID 18494391

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18494391) has the molecular formula C19H27N9O6S and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18494391
• Molecular Formula: C19H27N9O6S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H27N9O6S/c20-11(1-9-4-22-7-24-9)16(30)28-14(6-35)18(32)26-12(2-10-5-23-8-25-10)17(31)27-13(19(33)34)3-15(21)29/h4-5,7-8,11-14,35H,1-3,6,20H2,(H2,21,29)(H,22,24)(H,23,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34)
• InChIKey: NLCRIYCABVBGBY-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 251.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18494391) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NLCRIYCABVBGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O6S/c20-11(1-9-4-22-7-24-9)16(30)28-14(6-35)18(32)26-12(2-10-5-23-8-25-10)17(31)27-13(19(33)34)3-15(21)29/h4-5,7-8,11-14,35H,1-3,6,20H2,(H2,21,29)(H,22,24)(H,23,25)(H,26,32)(H,27,31)(H,28,30)(H,33,34).

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 509.55 g/mol, XLogP of -3.41, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18494391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).