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

C30H38ClNO6S2 — CID 44625877

IUPAC(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-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)c2ccccc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H38ClNO6S2/c1-30(2,3)38-25(33)17-18-39-28-24(19-20-9-7-8-10-20)32(40(36,37)23-11-5-4-6-12-23)27(26(28)29(34)35)21-13-15-22(31)16-14-21/h4-6,11-16,20,24,26-28H,7-10,17-19H2,1-3H3,(H,34,35)/t24-,26+,27+,28-/m1/s1
InChIKeyBBRWWPRLRDFDEK-CPKBAGSISA-N
MW608.22 g/mol
LogP6.57
Rot. Bonds10

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

(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (PubChem CID 44625877) has the molecular formula C30H38ClNO6S2 and a molecular weight of 608.22 g/mol. Its IUPAC name is (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid
PubChem CID44625877
Molecular FormulaC30H38ClNO6S2
Molecular Weight608.22 g/mol
Exact Mass607.18
IUPAC Name(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-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)c2ccccc2)[C@@H]1CC1CCCC1
InChIInChI=1S/C30H38ClNO6S2/c1-30(2,3)38-25(33)17-18-39-28-24(19-20-9-7-8-10-20)32(40(36,37)23-11-5-4-6-12-23)27(26(28)29(34)35)21-13-15-22(31)16-14-21/h4-6,11-16,20,24,26-28H,7-10,17-19H2,1-3H3,(H,34,35)/t24-,26+,27+,28-/m1/s1
InChIKeyBBRWWPRLRDFDEK-CPKBAGSISA-N
XLogP6.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.22
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-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)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid (CID 44625877) is (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-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)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-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)c2ccccc2)[C@@H]1CC1CCCC1.
What is the InChIKey of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is BBRWWPRLRDFDEK-CPKBAGSISA-N. The full InChI is InChI=1S/C30H38ClNO6S2/c1-30(2,3)38-25(33)17-18-39-28-24(19-20-9-7-8-10-20)32(40(36,37)23-11-5-4-6-12-23)27(26(28)29(34)35)21-13-15-22(31)16-14-21/h4-6,11-16,20,24,26-28H,7-10,17-19H2,1-3H3,(H,34,35)/t24-,26+,27+,28-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid?
(2R,3R,4S,5R)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 608.22 g/mol, XLogP of 6.57, 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)-1-(benzenesulfonyl)-2-(4-chlorophenyl)-5-(cyclopentylmethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44625877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).