(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C33H44FN3O7S — CID 54487441

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCCS1(=O)=O)c1ccc(F)c(C)c1
InChIInChI=1S/C33H44FN3O7S/c1-4-7-24(8-5-2)37(25-10-11-27(34)22(3)17-25)31(38)20-35-19-26(23-9-12-29-30(18-23)44-21-43-29)32(33(39)40)28(35)13-15-36-14-6-16-45(36,41)42/h9-12,17-18,24,26,28,32H,4-8,13-16,19-21H2,1-3H3,(H,39,40)/t26-,28+,32?/m1/s1
InChIKeyXTHSJFLJXPNXLI-PAEOOMDFSA-N
MW645.79 g/mol
LogP4.76
Rot. Bonds13

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54487441) has the molecular formula C33H44FN3O7S and a molecular weight of 645.79 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID54487441
Molecular FormulaC33H44FN3O7S
Molecular Weight645.79 g/mol
Exact Mass645.29
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCCS1(=O)=O)c1ccc(F)c(C)c1
InChIInChI=1S/C33H44FN3O7S/c1-4-7-24(8-5-2)37(25-10-11-27(34)22(3)17-25)31(38)20-35-19-26(23-9-12-29-30(18-23)44-21-43-29)32(33(39)40)28(35)13-15-36-14-6-16-45(36,41)42/h9-12,17-18,24,26,28,32H,4-8,13-16,19-21H2,1-3H3,(H,39,40)/t26-,28+,32?/m1/s1
InChIKeyXTHSJFLJXPNXLI-PAEOOMDFSA-N
XLogP4.76
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22322621
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 18735390
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 90938553
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 58848117
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 18735392
4-(1,3-benzodioxol-5-yl)-2-[(E)-2,2-dimethylpent-3-enyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 20870454
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20870335
(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54406331
(2R,3S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 18735389
(2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 54128260
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848974
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(oxan-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848156

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 54487441) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CCCS1(=O)=O)c1ccc(F)c(C)c1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XTHSJFLJXPNXLI-PAEOOMDFSA-N. The full InChI is InChI=1S/C33H44FN3O7S/c1-4-7-24(8-5-2)37(25-10-11-27(34)22(3)17-25)31(38)20-35-19-26(23-9-12-29-30(18-23)44-21-43-29)32(33(39)40)28(35)13-15-36-14-6-16-45(36,41)42/h9-12,17-18,24,26,28,32H,4-8,13-16,19-21H2,1-3H3,(H,39,40)/t26-,28+,32?/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 645.79 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54487441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).