(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid

C36H46FN3O5 — CID 163447999

IUPAC(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ncc(C)o1)c1ccc(F)c(C)c1
InChIInChI=1S/C36H46FN3O5/c1-5-8-27(9-6-2)40(28-13-14-30(37)23(3)18-28)34(41)22-39-21-29(25-12-15-32-26(19-25)16-17-44-32)35(36(42)43)31(39)10-7-11-33-38-20-24(4)45-33/h12-15,18-20,27,29,31,35H,5-11,16-17,21-22H2,1-4H3,(H,42,43)/t29-,31+,35-/m1/s1
InChIKeyBEDOHVQNGDDKKK-FTGJPXSISA-N
MW619.78 g/mol
LogP6.86
Rot. Bonds14

About (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 163447999) has the molecular formula C36H46FN3O5 and a molecular weight of 619.78 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid
PubChem CID163447999
Molecular FormulaC36H46FN3O5
Molecular Weight619.78 g/mol
Exact Mass619.34
IUPAC Name(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ncc(C)o1)c1ccc(F)c(C)c1
InChIInChI=1S/C36H46FN3O5/c1-5-8-27(9-6-2)40(28-13-14-30(37)23(3)18-28)34(41)22-39-21-29(25-12-15-32-26(19-25)16-17-44-32)35(36(42)43)31(39)10-7-11-33-38-20-24(4)45-33/h12-15,18-20,27,29,31,35H,5-11,16-17,21-22H2,1-4H3,(H,42,43)/t29-,31+,35-/m1/s1
InChIKeyBEDOHVQNGDDKKK-FTGJPXSISA-N
XLogP6.86
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(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
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54164453
(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,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
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
(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54567891
3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 20870014
[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
CID 58848150
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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid (CID 163447999) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ncc(C)o1)c1ccc(F)c(C)c1.
What is the InChIKey of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BEDOHVQNGDDKKK-FTGJPXSISA-N. The full InChI is InChI=1S/C36H46FN3O5/c1-5-8-27(9-6-2)40(28-13-14-30(37)23(3)18-28)34(41)22-39-21-29(25-12-15-32-26(19-25)16-17-44-32)35(36(42)43)31(39)10-7-11-33-38-20-24(4)45-33/h12-15,18-20,27,29,31,35H,5-11,16-17,21-22H2,1-4H3,(H,42,43)/t29-,31+,35-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 619.78 g/mol, XLogP of 6.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[3-(5-methyl-1,3-oxazol-2-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163447999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).