(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

C34H33NO6S — CID 87975048

IUPAC(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C(c2ccccc2)c2ccc3cccc-3o2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C34H33NO6S/c1-22-20-31(40-4)23(2)24(3)33(22)42(38,39)35(28(34(36)37)21-25-12-7-5-8-13-25)32(27-14-9-6-10-15-27)30-19-18-26-16-11-17-29(26)41-30/h5-20,28,32H,21H2,1-4H3,(H,36,37)/t28-,32?/m0/s1
InChIKeyJVFVEYPYHVKPHY-MLAKCTNMSA-N
MW583.71 g/mol
LogP6.79
Rot. Bonds10

About (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 87975048) has the molecular formula C34H33NO6S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID87975048
Molecular FormulaC34H33NO6S
Molecular Weight583.71 g/mol
Exact Mass583.20
IUPAC Name(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C(c2ccccc2)c2ccc3cccc-3o2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C
InChIInChI=1S/C34H33NO6S/c1-22-20-31(40-4)23(2)24(3)33(22)42(38,39)35(28(34(36)37)21-25-12-7-5-8-13-25)32(27-14-9-6-10-15-27)30-19-18-26-16-11-17-29(26)41-30/h5-20,28,32H,21H2,1-4H3,(H,36,37)/t28-,32?/m0/s1
InChIKeyJVFVEYPYHVKPHY-MLAKCTNMSA-N
XLogP6.79
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 87975048) is (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is COc1cc(C)c(S(=O)(=O)N(C(c2ccccc2)c2ccc3cccc-3o2)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1C.
What is the InChIKey of (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is JVFVEYPYHVKPHY-MLAKCTNMSA-N. The full InChI is InChI=1S/C34H33NO6S/c1-22-20-31(40-4)23(2)24(3)33(22)42(38,39)35(28(34(36)37)21-25-12-7-5-8-13-25)32(27-14-9-6-10-15-27)30-19-18-26-16-11-17-29(26)41-30/h5-20,28,32H,21H2,1-4H3,(H,36,37)/t28-,32?/m0/s1.
What are the key properties of (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 583.71 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 87975048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).