N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide

C35H47N5O4S — CID 11215831

IUPACN-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCC4NC5)cc3c2CCN2CCC(C(=O)NC(CO)C(N)=O)CC2)c1
InChIInChI=1S/C35H47N5O4S/c1-19-13-20(2)15-23(14-19)30-24(9-12-40-10-7-21(8-11-40)33(44)38-27(18-41)32(36)43)25-16-28(45-34(25)39-30)35(3,4)31(42)29-22-5-6-26(29)37-17-22/h13-16,21-22,26-27,29,37,39,41H,5-12,17-18H2,1-4H3,(H2,36,43)(H,38,44)
InChIKeyJLWAJYZWAWDGQT-UHFFFAOYSA-N
MW633.86 g/mol
LogP3.57
Rot. Bonds11

About N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide

N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide (PubChem CID 11215831) has the molecular formula C35H47N5O4S and a molecular weight of 633.86 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
PubChem CID11215831
Molecular FormulaC35H47N5O4S
Molecular Weight633.86 g/mol
Exact Mass633.33
IUPAC NameN-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCC4NC5)cc3c2CCN2CCC(C(=O)NC(CO)C(N)=O)CC2)c1
InChIInChI=1S/C35H47N5O4S/c1-19-13-20(2)15-23(14-19)30-24(9-12-40-10-7-21(8-11-40)33(44)38-27(18-41)32(36)43)25-16-28(45-34(25)39-30)35(3,4)31(42)29-22-5-6-26(29)37-17-22/h13-16,21-22,26-27,29,37,39,41H,5-12,17-18H2,1-4H3,(H2,36,43)(H,38,44)
InChIKeyJLWAJYZWAWDGQT-UHFFFAOYSA-N
XLogP3.57
TPSA140.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.86
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide (CID 11215831) is N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C4C5CCC4NC5)cc3c2CCN2CCC(C(=O)NC(CO)C(N)=O)CC2)c1.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is JLWAJYZWAWDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O4S/c1-19-13-20(2)15-23(14-19)30-24(9-12-40-10-7-21(8-11-40)33(44)38-27(18-41)32(36)43)25-16-28(45-34(25)39-30)35(3,4)31(42)29-22-5-6-26(29)37-17-22/h13-16,21-22,26-27,29,37,39,41H,5-12,17-18H2,1-4H3,(H2,36,43)(H,38,44).
What are the key properties of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide?
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 633.86 g/mol, XLogP of 3.57, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-1-[2-[2-[1-(2-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 11215831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).