benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate

C30H29N3O8S — CID 156742345

IUPACbenzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCCO)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H29N3O8S/c34-19-7-17-31-28(35)25-14-12-24(13-15-25)26-16-18-33(27(26)29(36)40-20-22-8-3-1-4-9-22)42(38,39)32-30(37)41-21-23-10-5-2-6-11-23/h1-6,8-16,18,34H,7,17,19-21H2,(H,31,35)(H,32,37)
InChIKeyWJWRFMWELBJKCY-UHFFFAOYSA-N
MW591.64 g/mol
LogP3.64
Rot. Bonds12

About benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate

benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 156742345) has the molecular formula C30H29N3O8S and a molecular weight of 591.64 g/mol. Its IUPAC name is benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
PubChem CID156742345
Molecular FormulaC30H29N3O8S
Molecular Weight591.64 g/mol
Exact Mass591.17
IUPAC Namebenzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCCO)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H29N3O8S/c34-19-7-17-31-28(35)25-14-12-24(13-15-25)26-16-18-33(27(26)29(36)40-20-22-8-3-1-4-9-22)42(38,39)32-30(37)41-21-23-10-5-2-6-11-23/h1-6,8-16,18,34H,7,17,19-21H2,(H,31,35)(H,32,37)
InChIKeyWJWRFMWELBJKCY-UHFFFAOYSA-N
XLogP3.64
TPSA153.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
CID 156693124
benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
CID 153363653
CID 175776546
CID 175776546
benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
CID 166591488
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-[3-[3-[3-[3-[3-[[3,5-bis[3-(phenylmethoxycarbonylamino)propyl]benzoyl]amino]propyl]-5-(hydroxymethyl)phenyl]propylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propyl]phenyl]propyl]carbamate
CID 102153538
N-(2-hydroxyethyl)-4-phenylmethoxybenzamide
CID 10825986
[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 175395878
benzyl 6-benzamido-2-oxohexanoate
CID 134392614

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate (CID 156742345) is benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate is O=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)NCCCO)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is WJWRFMWELBJKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8S/c34-19-7-17-31-28(35)25-14-12-24(13-15-25)26-16-18-33(27(26)29(36)40-20-22-8-3-1-4-9-22)42(38,39)32-30(37)41-21-23-10-5-2-6-11-23/h1-6,8-16,18,34H,7,17,19-21H2,(H,31,35)(H,32,37).
What are the key properties of benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 591.64 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 156742345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).