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

C39H37N5O6S — CID 70093050

IUPACN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)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@@H](Cc2ccc(-c3ccno3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)38(46)43(3)35(22-27-13-15-28(16-14-27)36-17-18-42-50-36)39(47)44(51(48,49)31-9-5-4-6-10-31)34(37(40)45)23-30-24-41-33-12-8-7-11-32(30)33/h4-21,24,34-35,41H,22-23H2,1-3H3,(H2,40,45)/t34-,35-/m0/s1
InChIKeyAFSFQYQCOZHPCJ-PXLJZGITSA-N
MW703.82 g/mol
LogP5.44
Rot. Bonds12

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

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70093050) has the molecular formula C39H37N5O6S and a molecular weight of 703.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID70093050
Molecular FormulaC39H37N5O6S
Molecular Weight703.82 g/mol
Exact Mass703.25
IUPAC NameN-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)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@@H](Cc2ccc(-c3ccno3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)38(46)43(3)35(22-27-13-15-28(16-14-27)36-17-18-42-50-36)39(47)44(51(48,49)31-9-5-4-6-10-31)34(37(40)45)23-30-24-41-33-12-8-7-11-32(30)33/h4-21,24,34-35,41H,22-23H2,1-3H3,(H2,40,45)/t34-,35-/m0/s1
InChIKeyAFSFQYQCOZHPCJ-PXLJZGITSA-N
XLogP5.44
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)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

N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174376574
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N-(benzenesulfonyl)-3,5-dimethylbenzamide
CID 70096351
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 70091414
N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-(4-imidazol-1-ylphenyl)-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174430790
N-[(2S)-1-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 174364660
3-[[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]sulfamoyl]benzoic acid
CID 70094286
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(4-methoxyphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092176
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(1,3,4-thiadiazol-2-ylsulfonyl)amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70092541
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(2-methylphenyl)sulfonylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093187
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
N-[(2S)-1-[[(2S)-1-(butylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-3,5-dimethoxy-N-methylbenzamide
CID 70096161

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 70093050) is N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)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@@H](Cc2ccc(-c3ccno3)cc2)C(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is AFSFQYQCOZHPCJ-PXLJZGITSA-N. The full InChI is InChI=1S/C39H37N5O6S/c1-25-19-26(2)21-29(20-25)38(46)43(3)35(22-27-13-15-28(16-14-27)36-17-18-42-50-36)39(47)44(51(48,49)31-9-5-4-6-10-31)34(37(40)45)23-30-24-41-33-12-8-7-11-32(30)33/h4-21,24,34-35,41H,22-23H2,1-3H3,(H2,40,45)/t34-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)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 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-(benzenesulfonyl)amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70093050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).