(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid

C26H28N2O6S — CID 155536779

IUPAC(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)c(C)c1
InChIInChI=1S/C26H28N2O6S/c1-16-13-17(2)25(18(3)14-16)35(33,34)28(15-24(29)30)22-11-10-21(19-7-4-5-8-20(19)22)27-12-6-9-23(27)26(31)32/h4-5,7-8,10-11,13-14,23H,6,9,12,15H2,1-3H3,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyWEAFESVAWZFMBS-QHCPKHFHSA-N
MW496.59 g/mol
LogP4.10
Rot. Bonds7

About (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 155536779) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID155536779
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)c(C)c1
InChIInChI=1S/C26H28N2O6S/c1-16-13-17(2)25(18(3)14-16)35(33,34)28(15-24(29)30)22-11-10-21(19-7-4-5-8-20(19)22)27-12-6-9-23(27)26(31)32/h4-5,7-8,10-11,13-14,23H,6,9,12,15H2,1-3H3,(H,29,30)(H,31,32)/t23-/m0/s1
InChIKeyWEAFESVAWZFMBS-QHCPKHFHSA-N
XLogP4.10
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic 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 (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (CID 155536779) is (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)c(C)c1.
What is the InChIKey of (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is WEAFESVAWZFMBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16-13-17(2)25(18(3)14-16)35(33,34)28(15-24(29)30)22-11-10-21(19-7-4-5-8-20(19)22)27-12-6-9-23(27)26(31)32/h4-5,7-8,10-11,13-14,23H,6,9,12,15H2,1-3H3,(H,29,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 496.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155536779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).