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

C31H36N2O7S — CID 10817057

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)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(C)cc1
InChIInChI=1S/C31H36N2O7S/c1-4-15-33(41(36,37)25-12-5-21(2)6-13-25)17-16-32-19-26(23-9-14-27-28(18-23)40-20-39-27)29(31(34)35)30(32)22-7-10-24(38-3)11-8-22/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1
InChIKeyCZMQSNRSDRARJU-XUEBXJBISA-N
MW580.70 g/mol
LogP4.67
Rot. Bonds11

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10817057) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)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-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10817057
Molecular FormulaC31H36N2O7S
Molecular Weight580.70 g/mol
Exact Mass580.22
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)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(C)cc1
InChIInChI=1S/C31H36N2O7S/c1-4-15-33(41(36,37)25-12-5-21(2)6-13-25)17-16-32-19-26(23-9-14-27-28(18-23)40-20-39-27)29(31(34)35)30(32)22-7-10-24(38-3)11-8-22/h5-14,18,26,29-30H,4,15-17,19-20H2,1-3H3,(H,34,35)/t26-,29-,30+/m1/s1
InChIKeyCZMQSNRSDRARJU-XUEBXJBISA-N
XLogP4.67
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid (CID 10817057) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)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(C)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CZMQSNRSDRARJU-XUEBXJBISA-N. The full InChI is InChI=1S/C31H36N2O7S/c1-4-15-33(41(36,37)25-12-5-21(2)6-13-25)17-16-32-19-26(23-9-14-27-28(18-23)40-20-39-27)29(31(34)35)30(32)22-7-10-24(38-3)11-8-22/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-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(4-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 580.70 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl)sulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10817057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).