2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid

C₄₄H₄₈ClN₅O₅S₂ — CID 131976184

About 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid

2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid (PubChem CID 131976184) has the molecular formula C₄₄H₄₈ClN₅O₅S₂ and a molecular weight of 826.49 g/mol. Its IUPAC name is 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
• PubChem CID: 131976184
• Molecular Formula: C₄₄H₄₈ClN₅O₅S₂
• Molecular Weight: 826.49 g/mol
• Exact Mass: 825.28
• IUPAC Name: 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)CC(=O)O)CSc1ccccc1
• InChI: InChI=1S/C44H48ClN5O5S2/c1-32-28-40(20-21-42(32)46-37(22-23-48(2)30-43(51)52)31-56-39-9-4-3-5-10-39)57(54,55)47-44(53)34-14-18-38(19-15-34)50-26-24-49(25-27-50)29-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,28,37,46H,22-27,29-31H2,1-2H3,(H,47,53)(H,51,52)/t37-/m1/s1
• InChIKey: CZKMPHUIGWISCX-DIPNUNPCSA-N
• XLogP: 7.74
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.49
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?

The IUPAC name of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid (CID 131976184) is 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)CC(=O)O)CSc1ccccc1.

What is the InChIKey of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?

The InChIKey is CZKMPHUIGWISCX-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H48ClN5O5S2/c1-32-28-40(20-21-42(32)46-37(22-23-48(2)30-43(51)52)31-56-39-9-4-3-5-10-39)57(54,55)47-44(53)34-14-18-38(19-15-34)50-26-24-49(25-27-50)29-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,28,37,46H,22-27,29-31H2,1-2H3,(H,47,53)(H,51,52)/t37-/m1/s1.

What are the key properties of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?

2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid has a molecular weight of 826.49 g/mol, XLogP of 7.74, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid is sourced from PubChem (CID 131976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131976184 — identifiers, structure, computed properties (public domain)

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