(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid

C31H36N2O8S — CID 10651146

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H36N2O8S/c1-4-15-33(42(36,37)25-12-10-24(39-3)11-13-25)17-16-32-19-26(22-7-14-27-28(18-22)41-20-40-27)29(31(34)35)30(32)21-5-8-23(38-2)9-6-21/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1
InChIKeyJVNJDJVEVXFMRX-XUEBXJBISA-N
MW596.70 g/mol
LogP4.37
Rot. Bonds12

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10651146) has the molecular formula C31H36N2O8S and a molecular weight of 596.70 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10651146
Molecular FormulaC31H36N2O8S
Molecular Weight596.70 g/mol
Exact Mass596.22
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C31H36N2O8S/c1-4-15-33(42(36,37)25-12-10-24(39-3)11-13-25)17-16-32-19-26(22-7-14-27-28(18-22)41-20-40-27)29(31(34)35)30(32)21-5-8-23(38-2)9-6-21/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1
InChIKeyJVNJDJVEVXFMRX-XUEBXJBISA-N
XLogP4.37
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid (CID 10651146) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JVNJDJVEVXFMRX-XUEBXJBISA-N. The full InChI is InChI=1S/C31H36N2O8S/c1-4-15-33(42(36,37)25-12-10-24(39-3)11-13-25)17-16-32-19-26(22-7-14-27-28(18-22)41-20-40-27)29(31(34)35)30(32)21-5-8-23(38-2)9-6-21/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 596.70 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methoxyphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10651146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).