(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid

C34H41FN4O5 — CID 18735399

IUPAC(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ncccn1)c1ccc(F)c(C)c1
InChIInChI=1S/C34H41FN4O5/c1-4-7-24(8-5-2)39(25-10-11-27(35)22(3)17-25)32(40)20-38-19-26(23-9-13-29-30(18-23)44-21-43-29)33(34(41)42)28(38)12-14-31-36-15-6-16-37-31/h6,9-11,13,15-18,24,26,28,33H,4-5,7-8,12,14,19-21H2,1-3H3,(H,41,42)/t26-,28-,33+/m1/s1
InChIKeyJYNHTAJMEKWBPD-UHRJZISRSA-N
MW604.72 g/mol
LogP5.76
Rot. Bonds13

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

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 18735399) has the molecular formula C34H41FN4O5 and a molecular weight of 604.72 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID18735399
Molecular FormulaC34H41FN4O5
Molecular Weight604.72 g/mol
Exact Mass604.31
IUPAC Name(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ncccn1)c1ccc(F)c(C)c1
InChIInChI=1S/C34H41FN4O5/c1-4-7-24(8-5-2)39(25-10-11-27(35)22(3)17-25)32(40)20-38-19-26(23-9-13-29-30(18-23)44-21-43-29)33(34(41)42)28(38)12-14-31-36-15-6-16-37-31/h6,9-11,13,15-18,24,26,28,33H,4-5,7-8,12,14,19-21H2,1-3H3,(H,41,42)/t26-,28-,33+/m1/s1
InChIKeyJYNHTAJMEKWBPD-UHRJZISRSA-N
XLogP5.76
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid (CID 18735399) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ncccn1)c1ccc(F)c(C)c1.
What is the InChIKey of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JYNHTAJMEKWBPD-UHRJZISRSA-N. The full InChI is InChI=1S/C34H41FN4O5/c1-4-7-24(8-5-2)39(25-10-11-27(35)22(3)17-25)32(40)20-38-19-26(23-9-13-29-30(18-23)44-21-43-29)33(34(41)42)28(38)12-14-31-36-15-6-16-37-31/h6,9-11,13,15-18,24,26,28,33H,4-5,7-8,12,14,19-21H2,1-3H3,(H,41,42)/t26-,28-,33+/m1/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid?
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 604.72 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-2-(2-pyrimidin-2-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18735399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).