(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

C36H48FN3O6 — CID 58848117

IUPAC(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
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O)c1ccc(F)c(C)c1
InChIInChI=1S/C36H48FN3O6/c1-6-8-25(9-7-2)40(26-11-12-28(37)23(3)16-26)33(42)20-39-19-27(24-10-13-30-31(17-24)46-22-45-30)34(35(43)44)29(39)14-15-38-21-36(4,5)18-32(38)41/h10-13,16-17,25,27,29,34H,6-9,14-15,18-22H2,1-5H3,(H,43,44)/t27-,29+,34-/m1/s1
InChIKeyXLJPXXJNDYHYCH-IHIZSTMKSA-N
MW637.79 g/mol
LogP5.98
Rot. Bonds13

About (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

(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 (PubChem CID 58848117) has the molecular formula C36H48FN3O6 and a molecular weight of 637.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58848117
Molecular FormulaC36H48FN3O6
Molecular Weight637.79 g/mol
Exact Mass637.35
IUPAC Name(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
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O)c1ccc(F)c(C)c1
InChIInChI=1S/C36H48FN3O6/c1-6-8-25(9-7-2)40(26-11-12-28(37)23(3)16-26)33(42)20-39-19-27(24-10-13-30-31(17-24)46-22-45-30)34(35(43)44)29(39)14-15-38-21-36(4,5)18-32(38)41/h10-13,16-17,25,27,29,34H,6-9,14-15,18-22H2,1-5H3,(H,43,44)/t27-,29+,34-/m1/s1
InChIKeyXLJPXXJNDYHYCH-IHIZSTMKSA-N
XLogP5.98
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
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
(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
(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54513703
(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,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
4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 20870106
(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-oxo-3H-indol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54030484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O)c1ccc(F)c(C)c1.
What is the InChIKey of (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?
The InChIKey is XLJPXXJNDYHYCH-IHIZSTMKSA-N. The full InChI is InChI=1S/C36H48FN3O6/c1-6-8-25(9-7-2)40(26-11-12-28(37)23(3)16-26)33(42)20-39-19-27(24-10-13-30-31(17-24)46-22-45-30)34(35(43)44)29(39)14-15-38-21-36(4,5)18-32(38)41/h10-13,16-17,25,27,29,34H,6-9,14-15,18-22H2,1-5H3,(H,43,44)/t27-,29+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.79 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58848117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).