(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

C30H39NO4S2 — CID 58361013

IUPAC(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H39NO4S2/c1-5-18-36-29-26(19-22-8-6-7-9-22)31(37(34,35)25-16-10-21(4)11-17-25)28(27(29)30(32)33)24-14-12-23(13-15-24)20(2)3/h5,10-17,20,22,26-29H,1,6-9,18-19H2,2-4H3,(H,32,33)/t26-,27+,28+,29-/m1/s1
InChIKeyDSVUKOUXPOZIFT-GIFPIDKJSA-N
MW541.78 g/mol
LogP6.80
Rot. Bonds10

About (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 58361013) has the molecular formula C30H39NO4S2 and a molecular weight of 541.78 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID58361013
Molecular FormulaC30H39NO4S2
Molecular Weight541.78 g/mol
Exact Mass541.23
IUPAC Name(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid
SMILESC=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H39NO4S2/c1-5-18-36-29-26(19-22-8-6-7-9-22)31(37(34,35)25-16-10-21(4)11-17-25)28(27(29)30(32)33)24-14-12-23(13-15-24)20(2)3/h5,10-17,20,22,26-29H,1,6-9,18-19H2,2-4H3,(H,32,33)/t26-,27+,28+,29-/m1/s1
InChIKeyDSVUKOUXPOZIFT-GIFPIDKJSA-N
XLogP6.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid (CID 58361013) is (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is C=CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC1CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is DSVUKOUXPOZIFT-GIFPIDKJSA-N. The full InChI is InChI=1S/C30H39NO4S2/c1-5-18-36-29-26(19-22-8-6-7-9-22)31(37(34,35)25-16-10-21(4)11-17-25)28(27(29)30(32)33)24-14-12-23(13-15-24)20(2)3/h5,10-17,20,22,26-29H,1,6-9,18-19H2,2-4H3,(H,32,33)/t26-,27+,28+,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 541.78 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-4-prop-2-enylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58361013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).