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

C35H44FN3O6 — CID 91463118

IUPAC(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1c(O)ccc1O)c1ccc(F)c(C)c1
InChIInChI=1S/C35H44FN3O6/c1-4-6-25(7-5-2)39(26-9-10-28(36)22(3)18-26)33(42)21-37-20-27(23-8-11-30-24(19-23)15-17-45-30)34(35(43)44)29(37)14-16-38-31(40)12-13-32(38)41/h8-13,18-19,25,27,29,34,40-41H,4-7,14-17,20-21H2,1-3H3,(H,43,44)/t27-,29+,34-/m1/s1
InChIKeyNHAQGQVLPWYMLN-IHIZSTMKSA-N
MW621.75 g/mol
LogP5.84
Rot. Bonds13

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

(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 91463118) has the molecular formula C35H44FN3O6 and a molecular weight of 621.75 g/mol. Its IUPAC name is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID91463118
Molecular FormulaC35H44FN3O6
Molecular Weight621.75 g/mol
Exact Mass621.32
IUPAC Name(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1c(O)ccc1O)c1ccc(F)c(C)c1
InChIInChI=1S/C35H44FN3O6/c1-4-6-25(7-5-2)39(26-9-10-28(36)22(3)18-26)33(42)21-37-20-27(23-8-11-30-24(19-23)15-17-45-30)34(35(43)44)29(37)14-16-38-31(40)12-13-32(38)41/h8-13,18-19,25,27,29,34,40-41H,4-7,14-17,20-21H2,1-3H3,(H,43,44)/t27-,29+,34-/m1/s1
InChIKeyNHAQGQVLPWYMLN-IHIZSTMKSA-N
XLogP5.84
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 91463118) is (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-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)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1c(O)ccc1O)c1ccc(F)c(C)c1.
What is the InChIKey of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NHAQGQVLPWYMLN-IHIZSTMKSA-N. The full InChI is InChI=1S/C35H44FN3O6/c1-4-6-25(7-5-2)39(26-9-10-28(36)22(3)18-26)33(42)21-37-20-27(23-8-11-30-24(19-23)15-17-45-30)34(35(43)44)29(37)14-16-38-31(40)12-13-32(38)41/h8-13,18-19,25,27,29,34,40-41H,4-7,14-17,20-21H2,1-3H3,(H,43,44)/t27-,29+,34-/m1/s1.
What are the key properties of (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
(2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 621.75 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91463118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).