(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid

C27H27ClN2O5S — CID 25263190

IUPAC(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClN2O5S/c28-23-12-8-21(9-13-23)22-10-14-24(15-11-22)36(34,35)30(18-17-29-16-4-7-26(29)31)25(27(32)33)19-20-5-2-1-3-6-20/h1-3,5-6,8-15,25H,4,7,16-19H2,(H,32,33)/t25-/m1/s1
InChIKeyDDASKGYLRHZVSQ-RUZDIDTESA-N
MW527.04 g/mol
LogP4.32
Rot. Bonds10

About (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid (PubChem CID 25263190) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid
PubChem CID25263190
Molecular FormulaC27H27ClN2O5S
Molecular Weight527.04 g/mol
Exact Mass526.13
IUPAC Name(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClN2O5S/c28-23-12-8-21(9-13-23)22-10-14-24(15-11-22)36(34,35)30(18-17-29-16-4-7-26(29)31)25(27(32)33)19-20-5-2-1-3-6-20/h1-3,5-6,8-15,25H,4,7,16-19H2,(H,32,33)/t25-/m1/s1
InChIKeyDDASKGYLRHZVSQ-RUZDIDTESA-N
XLogP4.32
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid (CID 25263190) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid?
The InChIKey is DDASKGYLRHZVSQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c28-23-12-8-21(9-13-23)22-10-14-24(15-11-22)36(34,35)30(18-17-29-16-4-7-26(29)31)25(27(32)33)19-20-5-2-1-3-6-20/h1-3,5-6,8-15,25H,4,7,16-19H2,(H,32,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid has a molecular weight of 527.04 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 25263190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).