(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid

C31H29N3O3 — CID 68664316

IUPAC(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H29N3O3/c1-23-21-28(29(25-13-7-3-8-14-25)34(23)26-15-9-4-10-16-26)30(35)33-20-19-32(31(36)37)22-27(33)18-17-24-11-5-2-6-12-24/h2-18,21,27H,19-20,22H2,1H3,(H,36,37)/b18-17+/t27-/m1/s1
InChIKeyOQHYOEQBDCAAOU-YJUNHESCSA-N
MW491.59 g/mol
LogP5.97
Rot. Bonds5

About (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid

(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid (PubChem CID 68664316) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
PubChem CID68664316
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H29N3O3/c1-23-21-28(29(25-13-7-3-8-14-25)34(23)26-15-9-4-10-16-26)30(35)33-20-19-32(31(36)37)22-27(33)18-17-24-11-5-2-6-12-24/h2-18,21,27H,19-20,22H2,1H3,(H,36,37)/b18-17+/t27-/m1/s1
InChIKeyOQHYOEQBDCAAOU-YJUNHESCSA-N
XLogP5.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid (CID 68664316) is (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2/C=C/c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid?
The InChIKey is OQHYOEQBDCAAOU-YJUNHESCSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-23-21-28(29(25-13-7-3-8-14-25)34(23)26-15-9-4-10-16-26)30(35)33-20-19-32(31(36)37)22-27(33)18-17-24-11-5-2-6-12-24/h2-18,21,27H,19-20,22H2,1H3,(H,36,37)/b18-17+/t27-/m1/s1.
What are the key properties of (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid?
(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).