(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid

C31H40ClNO6S2 — CID 44625875

IUPAC(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H40ClNO6S2/c1-20-12-14-24(15-13-20)41(37,38)33-25(18-21-8-5-6-9-21)29(40-17-16-26(34)39-31(2,3)4)27(30(35)36)28(33)22-10-7-11-23(32)19-22/h7,10-15,19,21,25,27-29H,5-6,8-9,16-18H2,1-4H3,(H,35,36)/t25-,27+,28+,29-/m1/s1
InChIKeyKRGQLTNIAFYFFC-FFIOMTCJSA-N
MW622.25 g/mol
LogP6.88
Rot. Bonds10

About (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid

(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (PubChem CID 44625875) has the molecular formula C31H40ClNO6S2 and a molecular weight of 622.25 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
PubChem CID44625875
Molecular FormulaC31H40ClNO6S2
Molecular Weight622.25 g/mol
Exact Mass621.20
IUPAC Name(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H40ClNO6S2/c1-20-12-14-24(15-13-20)41(37,38)33-25(18-21-8-5-6-9-21)29(40-17-16-26(34)39-31(2,3)4)27(30(35)36)28(33)22-10-7-11-23(32)19-22/h7,10-15,19,21,25,27-29H,5-6,8-9,16-18H2,1-4H3,(H,35,36)/t25-,27+,28+,29-/m1/s1
InChIKeyKRGQLTNIAFYFFC-FFIOMTCJSA-N
XLogP6.88
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.25
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (CID 44625875) is (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@H](CC3CCCC3)[C@@H](SCCC(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is KRGQLTNIAFYFFC-FFIOMTCJSA-N. The full InChI is InChI=1S/C31H40ClNO6S2/c1-20-12-14-24(15-13-20)41(37,38)33-25(18-21-8-5-6-9-21)29(40-17-16-26(34)39-31(2,3)4)27(30(35)36)28(33)22-10-7-11-23(32)19-22/h7,10-15,19,21,25,27-29H,5-6,8-9,16-18H2,1-4H3,(H,35,36)/t25-,27+,28+,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 622.25 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-chlorophenyl)-5-(cyclopentylmethyl)-1-(4-methylphenyl)sulfonyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44625875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).