(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

C30H34N2O6S — CID 10347529

IUPAC(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIInChI=1S/C30H34N2O6S/c1-21(33)32(20-22-6-4-3-5-7-22)26-14-8-25(9-15-26)29(30(34)35)31-39(36,37)28-18-12-24(13-19-28)23-10-16-27(38-2)17-11-23/h3-7,10-13,16-19,25-26,29,31H,8-9,14-15,20H2,1-2H3,(H,34,35)/t25?,26?,29-/m1/s1
InChIKeyBTZXQMHZPVTFBL-YITPRAEKSA-N
MW550.68 g/mol
LogP4.70
Rot. Bonds10

About (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 10347529) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
PubChem CID10347529
Molecular FormulaC30H34N2O6S
Molecular Weight550.68 g/mol
Exact Mass550.21
IUPAC Name(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIInChI=1S/C30H34N2O6S/c1-21(33)32(20-22-6-4-3-5-7-22)26-14-8-25(9-15-26)29(30(34)35)31-39(36,37)28-18-12-24(13-19-28)23-10-16-27(38-2)17-11-23/h3-7,10-13,16-19,25-26,29,31H,8-9,14-15,20H2,1-2H3,(H,34,35)/t25?,26?,29-/m1/s1
InChIKeyBTZXQMHZPVTFBL-YITPRAEKSA-N
XLogP4.70
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (CID 10347529) is (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1.
What is the InChIKey of (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is BTZXQMHZPVTFBL-YITPRAEKSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-21(33)32(20-22-6-4-3-5-7-22)26-14-8-25(9-15-26)29(30(34)35)31-39(36,37)28-18-12-24(13-19-28)23-10-16-27(38-2)17-11-23/h3-7,10-13,16-19,25-26,29,31H,8-9,14-15,20H2,1-2H3,(H,34,35)/t25?,26?,29-/m1/s1.
What are the key properties of (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
(2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 550.68 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 10347529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).