(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid

C39H49FN2O7 — CID 58848148

IUPAC(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC)c1ccc(F)c(C)c1
InChIInChI=1S/C39H49FN2O7/c1-6-11-28(12-7-2)42(29-17-18-31(40)25(3)19-29)36(43)23-41-22-30(27-20-34(47-5)38-35(21-27)48-24-49-38)37(39(44)45)32(41)15-10-14-26-13-8-9-16-33(26)46-4/h8-9,13,16-21,28,30,32,37H,6-7,10-12,14-15,22-24H2,1-5H3,(H,44,45)/t30-,32+,37-/m1/s1
InChIKeyFBMBPVNRTDRSCD-BZLMBYDGSA-N
MW676.83 g/mol
LogP7.37
Rot. Bonds16

About (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848148) has the molecular formula C39H49FN2O7 and a molecular weight of 676.83 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
PubChem CID58848148
Molecular FormulaC39H49FN2O7
Molecular Weight676.83 g/mol
Exact Mass676.35
IUPAC Name(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC)c1ccc(F)c(C)c1
InChIInChI=1S/C39H49FN2O7/c1-6-11-28(12-7-2)42(29-17-18-31(40)25(3)19-29)36(43)23-41-22-30(27-20-34(47-5)38-35(21-27)48-24-49-38)37(39(44)45)32(41)15-10-14-26-13-8-9-16-33(26)46-4/h8-9,13,16-21,28,30,32,37H,6-7,10-12,14-15,22-24H2,1-5H3,(H,44,45)/t30-,32+,37-/m1/s1
InChIKeyFBMBPVNRTDRSCD-BZLMBYDGSA-N
XLogP7.37
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]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

Related Compounds

(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848158
(2S,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 54036244
(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
(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
2-[(E)-2,2-dimethylpent-3-enyl]-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 20830930
(2R,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
CID 58848274
(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid
CID 54111117
(2S,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 54006035
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 58847969
(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 58848317
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,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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid (CID 58848148) is (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC)c1ccc(F)c(C)c1.
What is the InChIKey of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FBMBPVNRTDRSCD-BZLMBYDGSA-N. The full InChI is InChI=1S/C39H49FN2O7/c1-6-11-28(12-7-2)42(29-17-18-31(40)25(3)19-29)36(43)23-41-22-30(27-20-34(47-5)38-35(21-27)48-24-49-38)37(39(44)45)32(41)15-10-14-26-13-8-9-16-33(26)46-4/h8-9,13,16-21,28,30,32,37H,6-7,10-12,14-15,22-24H2,1-5H3,(H,44,45)/t30-,32+,37-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 676.83 g/mol, XLogP of 7.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).