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

C38H36N4O5S3 — CID 21460641

IUPACN-[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
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccsc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C38H36N4O5S3/c1-24-17-25(2)19-29(18-24)38(45)42(3)34(20-26-10-12-27(13-11-26)28-14-16-48-23-28)37(44)40-33(21-30-22-39-32-8-5-4-7-31(30)32)36(43)41-50(46,47)35-9-6-15-49-35/h4-19,22-23,33-34,39H,20-21H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyUBBYGJWYQLRZIC-UHFFFAOYSA-N
MW724.93 g/mol
LogP6.49
Rot. Bonds12

About 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

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 (PubChem CID 21460641) has the molecular formula C38H36N4O5S3 and a molecular weight of 724.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID21460641
Molecular FormulaC38H36N4O5S3
Molecular Weight724.93 g/mol
Exact Mass724.18
IUPAC NameN-[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
SMILESCc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccsc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C38H36N4O5S3/c1-24-17-25(2)19-29(18-24)38(45)42(3)34(20-26-10-12-27(13-11-26)28-14-16-48-23-28)37(44)40-33(21-30-22-39-32-8-5-4-7-31(30)32)36(43)41-50(46,47)35-9-6-15-49-35/h4-19,22-23,33-34,39H,20-21H2,1-3H3,(H,40,44)(H,41,43)
InChIKeyUBBYGJWYQLRZIC-UHFFFAOYSA-N
XLogP6.49
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67674645
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
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
(2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenoxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663490
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18663387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccc(-c3ccsc3)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of 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?
The InChIKey is UBBYGJWYQLRZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O5S3/c1-24-17-25(2)19-29(18-24)38(45)42(3)34(20-26-10-12-27(13-11-26)28-14-16-48-23-28)37(44)40-33(21-30-22-39-32-8-5-4-7-31(30)32)36(43)41-50(46,47)35-9-6-15-49-35/h4-19,22-23,33-34,39H,20-21H2,1-3H3,(H,40,44)(H,41,43).
What are the key properties of 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?
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 has a molecular weight of 724.93 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21460641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).