N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide

C36H34N6O5S3 — CID 70092684

IUPACN-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2nncs2)c1
InChIInChI=1S/C36H34N6O5S3/c1-22-14-23(2)16-27(15-22)35(45)42(3)32(17-24-8-10-25(11-9-24)26-12-13-48-20-26)34(44)39-31(18-28-19-37-30-7-5-4-6-29(28)30)33(43)41-50(46,47)36-40-38-21-49-36/h4-16,19-21,31-32,37H,17-18H2,1-3H3,(H,39,44)(H,41,43)/t31-,32+/m0/s1
InChIKeyDTRQMNPZCQAUKW-AJQTZOPKSA-N
MW726.91 g/mol
LogP5.28
Rot. Bonds12

About N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide

N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 70092684) has the molecular formula C36H34N6O5S3 and a molecular weight of 726.91 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID70092684
Molecular FormulaC36H34N6O5S3
Molecular Weight726.91 g/mol
Exact Mass726.18
IUPAC NameN-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2nncs2)c1
InChIInChI=1S/C36H34N6O5S3/c1-22-14-23(2)16-27(15-22)35(45)42(3)32(17-24-8-10-25(11-9-24)26-12-13-48-20-26)34(44)39-31(18-28-19-37-30-7-5-4-6-29(28)30)33(43)41-50(46,47)36-40-38-21-49-36/h4-16,19-21,31-32,37H,17-18H2,1-3H3,(H,39,44)(H,41,43)/t31-,32+/m0/s1
InChIKeyDTRQMNPZCQAUKW-AJQTZOPKSA-N
XLogP5.28
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide with MolForge

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Related Compounds

N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 21460641
3-[2-[(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-thiophen-3-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]hydrazinyl]-3-oxopropanoic acid
CID 139749194
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-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
CID 174366547
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-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
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]-benzoylamino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide
CID 70093660
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
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
N-[1-[1-(1H-indol-3-yl)propan-2-ylamino]-3-[4-(1-methylpyrazol-3-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 139550956

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide (CID 70092684) is N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccsc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2nncs2)c1.
What is the InChIKey of N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is DTRQMNPZCQAUKW-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H34N6O5S3/c1-22-14-23(2)16-27(15-22)35(45)42(3)32(17-24-8-10-25(11-9-24)26-12-13-48-20-26)34(44)39-31(18-28-19-37-30-7-5-4-6-29(28)30)33(43)41-50(46,47)36-40-38-21-49-36/h4-16,19-21,31-32,37H,17-18H2,1-3H3,(H,39,44)(H,41,43)/t31-,32+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 726.91 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylsulfonylamino)propan-2-yl]amino]-1-oxo-3-(4-thiophen-3-ylphenyl)propan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 70092684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).