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

C35H45FN4O4 — CID 54128605

IUPAC(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1nccn1C)c1ccc(F)c(C)c1
InChIInChI=1S/C35H45FN4O4/c1-5-7-26(8-6-2)40(27-10-11-29(36)23(3)19-27)33(41)22-39-21-28(24-9-13-31-25(20-24)15-18-44-31)34(35(42)43)30(39)12-14-32-37-16-17-38(32)4/h9-11,13,16-17,19-20,26,28,30,34H,5-8,12,14-15,18,21-22H2,1-4H3,(H,42,43)/t28-,30+,34?/m1/s1
InChIKeyNSSCYUDWMQTCEX-KLWTVMBTSA-N
MW604.77 g/mol
LogP5.91
Rot. Bonds13

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

(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54128605) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID54128605
Molecular FormulaC35H45FN4O4
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Name(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1nccn1C)c1ccc(F)c(C)c1
InChIInChI=1S/C35H45FN4O4/c1-5-7-26(8-6-2)40(27-10-11-29(36)23(3)19-27)33(41)22-39-21-28(24-9-13-31-25(20-24)15-18-44-31)34(35(42)43)30(39)12-14-32-37-16-17-38(32)4/h9-11,13,16-17,19-20,26,28,30,34H,5-8,12,14-15,18,21-22H2,1-4H3,(H,42,43)/t28-,30+,34?/m1/s1
InChIKeyNSSCYUDWMQTCEX-KLWTVMBTSA-N
XLogP5.91
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54128605) is (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCc1nccn1C)c1ccc(F)c(C)c1.
What is the InChIKey of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NSSCYUDWMQTCEX-KLWTVMBTSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-5-7-26(8-6-2)40(27-10-11-29(36)23(3)19-27)33(41)22-39-21-28(24-9-13-31-25(20-24)15-18-44-31)34(35(42)43)30(39)12-14-32-37-16-17-38(32)4/h9-11,13,16-17,19-20,26,28,30,34H,5-8,12,14-15,18,21-22H2,1-4H3,(H,42,43)/t28-,30+,34?/m1/s1.
What are the key properties of (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?
(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 604.77 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54128605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).