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

C30H33ClN2O7S — CID 10531650

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)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(Cl)cc1
InChIInChI=1S/C30H33ClN2O7S/c1-3-14-33(41(36,37)24-11-7-22(31)8-12-24)16-15-32-18-25(21-6-13-26-27(17-21)40-19-39-26)28(30(34)35)29(32)20-4-9-23(38-2)10-5-20/h4-13,17,25,28-29H,3,14-16,18-19H2,1-2H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyXUIJEMYAUJYNJA-ZJGIAAPESA-N
MW601.12 g/mol
LogP5.02
Rot. Bonds11

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

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10531650) has the molecular formula C30H33ClN2O7S and a molecular weight of 601.12 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID10531650
Molecular FormulaC30H33ClN2O7S
Molecular Weight601.12 g/mol
Exact Mass600.17
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)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(Cl)cc1
InChIInChI=1S/C30H33ClN2O7S/c1-3-14-33(41(36,37)24-11-7-22(31)8-12-24)16-15-32-18-25(21-6-13-26-27(17-21)40-19-39-26)28(30(34)35)29(32)20-4-9-23(38-2)10-5-20/h4-13,17,25,28-29H,3,14-16,18-19H2,1-2H3,(H,34,35)/t25-,28-,29+/m1/s1
InChIKeyXUIJEMYAUJYNJA-ZJGIAAPESA-N
XLogP5.02
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.12
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)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)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 10531650) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)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(Cl)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XUIJEMYAUJYNJA-ZJGIAAPESA-N. The full InChI is InChI=1S/C30H33ClN2O7S/c1-3-14-33(41(36,37)24-11-7-22(31)8-12-24)16-15-32-18-25(21-6-13-26-27(17-21)40-19-39-26)28(30(34)35)29(32)20-4-9-23(38-2)10-5-20/h4-13,17,25,28-29H,3,14-16,18-19H2,1-2H3,(H,34,35)/t25-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 601.12 g/mol, XLogP of 5.02, 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)-1-[2-[(4-chlorophenyl)sulfonyl-propylamino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10531650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).