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

C30H37Cl2NO6S2 — CID 44625876

IUPAC(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H37Cl2NO6S2/c1-30(2,3)39-25(34)16-17-40-28-24(18-19-6-4-5-7-19)33(41(37,38)23-14-12-22(32)13-15-23)27(26(28)29(35)36)20-8-10-21(31)11-9-20/h8-15,19,24,26-28H,4-7,16-18H2,1-3H3,(H,35,36)/t24-,26+,27+,28-/m1/s1
InChIKeyQDGVMKDAVSEFDZ-CPKBAGSISA-N
MW642.67 g/mol
LogP7.22
Rot. Bonds10

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

(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (PubChem CID 44625876) has the molecular formula C30H37Cl2NO6S2 and a molecular weight of 642.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
PubChem CID44625876
Molecular FormulaC30H37Cl2NO6S2
Molecular Weight642.67 g/mol
Exact Mass641.14
IUPAC Name(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H37Cl2NO6S2/c1-30(2,3)39-25(34)16-17-40-28-24(18-19-6-4-5-7-19)33(41(37,38)23-14-12-22(32)13-15-23)27(26(28)29(35)36)20-8-10-21(31)11-9-20/h8-15,19,24,26-28H,4-7,16-18H2,1-3H3,(H,35,36)/t24-,26+,27+,28-/m1/s1
InChIKeyQDGVMKDAVSEFDZ-CPKBAGSISA-N
XLogP7.22
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-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-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (CID 44625876) is (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is QDGVMKDAVSEFDZ-CPKBAGSISA-N. The full InChI is InChI=1S/C30H37Cl2NO6S2/c1-30(2,3)39-25(34)16-17-40-28-24(18-19-6-4-5-7-19)33(41(37,38)23-14-12-22(32)13-15-23)27(26(28)29(35)36)20-8-10-21(31)11-9-20/h8-15,19,24,26-28H,4-7,16-18H2,1-3H3,(H,35,36)/t24-,26+,27+,28-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 642.67 g/mol, XLogP of 7.22, 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-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44625876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).