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

C30H35FN4O5 — CID 54315785

IUPAC(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)c(F)c1)c1nccc(CC)n1
InChIInChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37)/t22-,27+,28-/m1/s1
InChIKeySOBGQQIHPKORSI-KKVCJECGSA-N
MW550.63 g/mol
LogP4.67
Rot. Bonds11

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

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54315785) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID54315785
Molecular FormulaC30H35FN4O5
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)c(F)c1)c1nccc(CC)n1
InChIInChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37)/t22-,27+,28-/m1/s1
InChIKeySOBGQQIHPKORSI-KKVCJECGSA-N
XLogP4.67
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 54315785) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)c(F)c1)c1nccc(CC)n1.
What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SOBGQQIHPKORSI-KKVCJECGSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-4-12-34(30-32-11-10-21(5-2)33-30)13-14-35-17-22(19-6-9-25-26(16-19)40-18-39-25)27(29(36)37)28(35)20-7-8-24(38-3)23(31)15-20/h6-11,15-16,22,27-28H,4-5,12-14,17-18H2,1-3H3,(H,36,37)/t22-,27+,28-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 550.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(4-ethylpyrimidin-2-yl)-propylamino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54315785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).