3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid

C36H38N4O6 — CID 68664857

IUPAC3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)O)CC2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H38N4O6/c1-2-46-33(42)19-11-18-32(41)37-30-16-9-10-17-31(30)40-21-20-29(34(40)27-14-7-4-8-15-27)35(43)39-23-22-38(36(44)45)25-28(39)24-26-12-5-3-6-13-26/h3-10,12-17,20-21,28H,2,11,18-19,22-25H2,1H3,(H,37,41)(H,44,45)
InChIKeyFTWNSIKLNAVYIO-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.86
Rot. Bonds11

About 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid

3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68664857) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid
PubChem CID68664857
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)O)CC2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H38N4O6/c1-2-46-33(42)19-11-18-32(41)37-30-16-9-10-17-31(30)40-21-20-29(34(40)27-14-7-4-8-15-27)35(43)39-23-22-38(36(44)45)25-28(39)24-26-12-5-3-6-13-26/h3-10,12-17,20-21,28H,2,11,18-19,22-25H2,1H3,(H,37,41)(H,44,45)
InChIKeyFTWNSIKLNAVYIO-UHFFFAOYSA-N
XLogP5.86
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[1-[2-(3-acetamidopropanoylamino)phenyl]-2-phenylpyrrole-3-carbonyl]-3-benzylpiperazine-1-carboxylate
CID 59324888
tert-butyl 3-benzyl-4-[1-[2-[(3-pentyloxiran-2-yl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 143526879
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665088
N-[4-[3-(2-benzylpiperazine-1-carbonyl)-2-phenylpyrrol-1-yl]phenyl]-5-phenylpentanamide
CID 59324639
(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665561
(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68989707
(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665283
(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 69267424
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide
CID 59324974
(3R)-3-benzyl-4-(3,4-diphenyl-1H-pyrazole-5-carbonyl)piperazine-1-carboxylic acid
CID 68665680
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid (CID 68664857) is 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid is CCOC(=O)CCCC(=O)Nc1ccccc1-n1ccc(C(=O)N2CCN(C(=O)O)CC2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is FTWNSIKLNAVYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-2-46-33(42)19-11-18-32(41)37-30-16-9-10-17-31(30)40-21-20-29(34(40)27-14-7-4-8-15-27)35(43)39-23-22-38(36(44)45)25-28(39)24-26-12-5-3-6-13-26/h3-10,12-17,20-21,28H,2,11,18-19,22-25H2,1H3,(H,37,41)(H,44,45).
What are the key properties of 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid?
3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 622.72 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[1-[2-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-2-phenylpyrrole-3-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).