N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C39H38N6O5S — CID 21460584

IUPACN-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-n3ccnc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)39(48)44(3)36(22-28-13-15-31(16-14-28)45-18-17-40-25-45)38(47)42-35(23-30-24-41-34-12-8-7-11-33(30)34)37(46)43-51(49,50)32-9-5-4-6-10-32/h4-21,24-25,35-36,41H,22-23H2,1-3H3,(H,42,47)(H,43,46)
InChIKeyXBWMYDZPHOJRRI-UHFFFAOYSA-N
MW702.84 g/mol
LogP4.89
Rot. Bonds12

About N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 21460584) has the molecular formula C39H38N6O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID21460584
Molecular FormulaC39H38N6O5S
Molecular Weight702.84 g/mol
Exact Mass702.26
IUPAC NameN-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-n3ccnc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)39(48)44(3)36(22-28-13-15-31(16-14-28)45-18-17-40-25-45)38(47)42-35(23-30-24-41-34-12-8-7-11-33(30)34)37(46)43-51(49,50)32-9-5-4-6-10-32/h4-21,24-25,35-36,41H,22-23H2,1-3H3,(H,42,47)(H,43,46)
InChIKeyXBWMYDZPHOJRRI-UHFFFAOYSA-N
XLogP4.89
TPSA146.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.84
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide 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-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 21460584) is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-n3ccnc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is XBWMYDZPHOJRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O5S/c1-26-19-27(2)21-29(20-26)39(48)44(3)36(22-28-13-15-31(16-14-28)45-18-17-40-25-45)38(47)42-35(23-30-24-41-34-12-8-7-11-33(30)34)37(46)43-51(49,50)32-9-5-4-6-10-32/h4-21,24-25,35-36,41H,22-23H2,1-3H3,(H,42,47)(H,43,46).
What are the key properties of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 702.84 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 21460584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).