3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

C25H25Cl2N7O6S2 — CID 18725962

About 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 18725962) has the molecular formula C25H25Cl2N7O6S2 and a molecular weight of 654.56 g/mol. Its IUPAC name is 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
• PubChem CID: 18725962
• Molecular Formula: C25H25Cl2N7O6S2
• Molecular Weight: 654.56 g/mol
• Exact Mass: 653.07
• IUPAC Name: 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
• SMILES: CC(NC(=O)CNC(=O)SCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C25H25Cl2N7O6S2/c1-14(29-20(36)11-28-25(40)41-13-15-6-3-2-4-7-15)23(39)30-18(10-21(37)38)19(35)12-34-32-24(31-33-34)42-22-16(26)8-5-9-17(22)27/h2-9,14,18H,10-13H2,1H3,(H,28,40)(H,29,36)(H,30,39)(H,37,38)
• InChIKey: NAPJSVVLWMOCEK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 185.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?

The IUPAC name of 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (CID 18725962) is 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.

What is the SMILES notation for 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?

The canonical SMILES for 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is CC(NC(=O)CNC(=O)SCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.

What is the InChIKey of 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?

The InChIKey is NAPJSVVLWMOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O6S2/c1-14(29-20(36)11-28-25(40)41-13-15-6-3-2-4-7-15)23(39)30-18(10-21(37)38)19(35)12-34-32-24(31-33-34)42-22-16(26)8-5-9-17(22)27/h2-9,14,18H,10-13H2,1H3,(H,28,40)(H,29,36)(H,30,39)(H,37,38).

What are the key properties of 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?

3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 654.56 g/mol, XLogP of 2.81, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(benzylsulfanylcarbonylamino)acetyl]amino]propanoylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 18725962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).