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

C39H37N5O6S — CID 21460581

IUPACN-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccno3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)39(47)44(3)35(22-27-13-15-28(16-14-27)36-17-18-41-50-36)38(46)42-34(23-30-24-40-33-12-8-7-11-32(30)33)37(45)43-51(48,49)31-9-5-4-6-10-31/h4-21,24,34-35,40H,22-23H2,1-3H3,(H,42,46)(H,43,45)
InChIKeyMMVFGIYZPKSYRV-UHFFFAOYSA-N
MW703.82 g/mol
LogP5.36
Rot. Bonds12

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

N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 21460581) has the molecular formula C39H37N5O6S and a molecular weight of 703.82 g/mol. Its IUPAC name is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID21460581
Molecular FormulaC39H37N5O6S
Molecular Weight703.82 g/mol
Exact Mass703.25
IUPAC NameN-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccno3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)39(47)44(3)35(22-27-13-15-28(16-14-27)36-17-18-41-50-36)38(46)42-34(23-30-24-40-33-12-8-7-11-32(30)33)37(45)43-51(48,49)31-9-5-4-6-10-31/h4-21,24,34-35,40H,22-23H2,1-3H3,(H,42,46)(H,43,45)
InChIKeyMMVFGIYZPKSYRV-UHFFFAOYSA-N
XLogP5.36
TPSA154.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 55.36
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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide with MolForge

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Related Compounds

(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-isoxazol-5-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311701
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-isoxazol-3-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311851
N-[(2R)-1-[[(2S)-1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311915
3,4-difluoro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879895
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(prop-2-ene-1-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311692
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(E)-prop-1-enyl]sulfonylamino]propan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311726
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(propane-1-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311727
N-[(2R)-1-[[(2S)-1-(ethenylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311728
N-[(R)-1-[(S)-2-(2-Ethoxy-ethanesulfonylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311803
N-[(R)-1-[(S)-2-(Butane-1-sulfonylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311804
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(propane-2-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311805
N-[(2R)-1-[[(2S)-1-(ethylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311838

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-(1,2-oxazol-5-yl)phenyl]-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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 21460581) is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-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-(1,2-oxazol-5-yl)phenyl]-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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccno3)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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is MMVFGIYZPKSYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)39(47)44(3)35(22-27-13-15-28(16-14-27)36-17-18-41-50-36)38(46)42-34(23-30-24-40-33-12-8-7-11-32(30)33)37(45)43-51(48,49)31-9-5-4-6-10-31/h4-21,24,34-35,40H,22-23H2,1-3H3,(H,42,46)(H,43,45).
What are the key properties of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 703.82 g/mol, XLogP of 5.36, 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-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 21460581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).