3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

C23H22Cl2N6O5S2 — CID 22614531

IUPAC3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
SMILESCC(=O)Nc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C23H22Cl2N6O5S2/c1-13(32)26-15-7-5-14(6-8-15)9-10-37-23(36)27-18(11-20(34)35)19(33)12-31-29-22(28-30-31)38-21-16(24)3-2-4-17(21)25/h2-8,18H,9-12H2,1H3,(H,26,32)(H,27,36)(H,34,35)
InChIKeyBEFYIZYWBFGFOW-UHFFFAOYSA-N
MW597.51 g/mol
LogP4.19
Rot. Bonds12

About 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 22614531) has the molecular formula C23H22Cl2N6O5S2 and a molecular weight of 597.51 g/mol. Its IUPAC name is 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
PubChem CID22614531
Molecular FormulaC23H22Cl2N6O5S2
Molecular Weight597.51 g/mol
Exact Mass596.05
IUPAC Name3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
SMILESCC(=O)Nc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C23H22Cl2N6O5S2/c1-13(32)26-15-7-5-14(6-8-15)9-10-37-23(36)27-18(11-20(34)35)19(33)12-31-29-22(28-30-31)38-21-16(24)3-2-4-17(21)25/h2-8,18H,9-12H2,1H3,(H,26,32)(H,27,36)(H,34,35)
InChIKeyBEFYIZYWBFGFOW-UHFFFAOYSA-N
XLogP4.19
TPSA156.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The IUPAC name of 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (CID 22614531) is 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is CC(=O)Nc1ccc(CCSC(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The InChIKey is BEFYIZYWBFGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O5S2/c1-13(32)26-15-7-5-14(6-8-15)9-10-37-23(36)27-18(11-20(34)35)19(33)12-31-29-22(28-30-31)38-21-16(24)3-2-4-17(21)25/h2-8,18H,9-12H2,1H3,(H,26,32)(H,27,36)(H,34,35).
What are the key properties of 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 597.51 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetamidophenyl)ethylsulfanylcarbonylamino]-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 22614531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).