(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C31H33FN6O3 — CID 135281910

IUPAC(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(N)cc3)c2)c1
InChIInChI=1S/C31H33FN6O3/c32-26-11-6-22(31(35,13-12-19-4-5-19)21-3-1-2-20(14-21)17-33)15-27(26)37-29(40)28-16-25(39)18-38(28)30(41)36-24-9-7-23(34)8-10-24/h1-3,6-11,14-15,19,25,28,39H,4-5,12-13,16,18,34-35H2,(H,36,41)(H,37,40)/t25-,28-,31?/m1/s1
InChIKeyXAOKWPPAZPSJST-JADDJLNISA-N
MW556.64 g/mol
LogP4.28
Rot. Bonds8

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 135281910) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID135281910
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(N)cc3)c2)c1
InChIInChI=1S/C31H33FN6O3/c32-26-11-6-22(31(35,13-12-19-4-5-19)21-3-1-2-20(14-21)17-33)15-27(26)37-29(40)28-16-25(39)18-38(28)30(41)36-24-9-7-23(34)8-10-24/h1-3,6-11,14-15,19,25,28,39H,4-5,12-13,16,18,34-35H2,(H,36,41)(H,37,40)/t25-,28-,31?/m1/s1
InChIKeyXAOKWPPAZPSJST-JADDJLNISA-N
XLogP4.28
TPSA157.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 135281910) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(N)cc3)c2)c1.
What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is XAOKWPPAZPSJST-JADDJLNISA-N. The full InChI is InChI=1S/C31H33FN6O3/c32-26-11-6-22(31(35,13-12-19-4-5-19)21-3-1-2-20(14-21)17-33)15-27(26)37-29(40)28-16-25(39)18-38(28)30(41)36-24-9-7-23(34)8-10-24/h1-3,6-11,14-15,19,25,28,39H,4-5,12-13,16,18,34-35H2,(H,36,41)(H,37,40)/t25-,28-,31?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 6 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]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 135281910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).