(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

C32H34FN5O3 — CID 137359621

IUPAC(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)cc1
InChIInChI=1S/C32H34FN5O3/c1-20-5-10-25(11-6-20)36-31(41)38-19-26(39)17-29(38)30(40)37-28-16-24(9-12-27(28)33)32(35,14-13-21-7-8-21)23-4-2-3-22(15-23)18-34/h2-6,9-12,15-16,21,26,29,39H,7-8,13-14,17,19,35H2,1H3,(H,36,41)(H,37,40)/t26-,29-,32?/m1/s1
InChIKeyIWZUFFQUBYJSIV-IYGDAUFUSA-N
MW555.65 g/mol
LogP5.00
Rot. Bonds8

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 137359621) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID137359621
Molecular FormulaC32H34FN5O3
Molecular Weight555.65 g/mol
Exact Mass555.26
IUPAC Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)cc1
InChIInChI=1S/C32H34FN5O3/c1-20-5-10-25(11-6-20)36-31(41)38-19-26(39)17-29(38)30(40)37-28-16-24(9-12-27(28)33)32(35,14-13-21-7-8-21)23-4-2-3-22(15-23)18-34/h2-6,9-12,15-16,21,26,29,39H,7-8,13-14,17,19,35H2,1H3,(H,36,41)(H,37,40)/t26-,29-,32?/m1/s1
InChIKeyIWZUFFQUBYJSIV-IYGDAUFUSA-N
XLogP5.00
TPSA131.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide (CID 137359621) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is Cc1ccc(NC(=O)N2C[C@H](O)C[C@@H]2C(=O)Nc2cc(C(N)(CCC3CC3)c3cccc(C#N)c3)ccc2F)cc1.
What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is IWZUFFQUBYJSIV-IYGDAUFUSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-20-5-10-25(11-6-20)36-31(41)38-19-26(39)17-29(38)30(40)37-28-16-24(9-12-27(28)33)32(35,14-13-21-7-8-21)23-4-2-3-22(15-23)18-34/h2-6,9-12,15-16,21,26,29,39H,7-8,13-14,17,19,35H2,1H3,(H,36,41)(H,37,40)/t26-,29-,32?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).