3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid

C32H34N4O4 — CID 143157274

IUPAC3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(C)n1c(-c2ccccc2)c(NC(=O)CCCCN)c(C(=O)Nc2cccc(C(=O)O)c2)c1-c1ccccc1
InChIInChI=1S/C32H34N4O4/c1-21(2)36-29(22-12-5-3-6-13-22)27(31(38)34-25-17-11-16-24(20-25)32(39)40)28(35-26(37)18-9-10-19-33)30(36)23-14-7-4-8-15-23/h3-8,11-17,20-21H,9-10,18-19,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)
InChIKeyMRGYKWOBOMSGDI-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.42
Rot. Bonds11

About 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid

3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (PubChem CID 143157274) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
PubChem CID143157274
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
SMILESCC(C)n1c(-c2ccccc2)c(NC(=O)CCCCN)c(C(=O)Nc2cccc(C(=O)O)c2)c1-c1ccccc1
InChIInChI=1S/C32H34N4O4/c1-21(2)36-29(22-12-5-3-6-13-22)27(31(38)34-25-17-11-16-24(20-25)32(39)40)28(35-26(37)18-9-10-19-33)30(36)23-14-7-4-8-15-23/h3-8,11-17,20-21H,9-10,18-19,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)
InChIKeyMRGYKWOBOMSGDI-UHFFFAOYSA-N
XLogP6.42
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentyl]amino]-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 143157259
5-(6-aminohexanoylamino)-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 143593017
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
CID 11570780
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
CID 1267744
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
6-amino-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633579

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid (CID 143157274) is 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is CC(C)n1c(-c2ccccc2)c(NC(=O)CCCCN)c(C(=O)Nc2cccc(C(=O)O)c2)c1-c1ccccc1.
What is the InChIKey of 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
The InChIKey is MRGYKWOBOMSGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21(2)36-29(22-12-5-3-6-13-22)27(31(38)34-25-17-11-16-24(20-25)32(39)40)28(35-26(37)18-9-10-19-33)30(36)23-14-7-4-8-15-23/h3-8,11-17,20-21H,9-10,18-19,33H2,1-2H3,(H,34,38)(H,35,37)(H,39,40).
What are the key properties of 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid?
3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 6.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-aminopentanoylamino)-2,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 143157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).