N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide

C42H41N5O5S3 — CID 147696363

IUPACN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C42H41N5O5S3/c1-27(2)24-47(55(51,52)31-17-18-34-38(22-31)53-26-45-34)35(25-48)37-20-16-30(54-37)15-19-36(49)40(46-42(50)29-12-7-4-8-13-29)39(28-10-5-3-6-11-28)33-23-44-41-32(33)14-9-21-43-41/h3-14,16-18,20-23,26-27,35,39-40,48H,15,19,24-25H2,1-2H3,(H,43,44)(H,46,50)
InChIKeyGRYZLPLOJZWOBB-UHFFFAOYSA-N
MW792.02 g/mol
LogP7.75
Rot. Bonds16

About N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide

N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide (PubChem CID 147696363) has the molecular formula C42H41N5O5S3 and a molecular weight of 792.02 g/mol. Its IUPAC name is N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide
PubChem CID147696363
Molecular FormulaC42H41N5O5S3
Molecular Weight792.02 g/mol
Exact Mass791.23
IUPAC NameN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C42H41N5O5S3/c1-27(2)24-47(55(51,52)31-17-18-34-38(22-31)53-26-45-34)35(25-48)37-20-16-30(54-37)15-19-36(49)40(46-42(50)29-12-7-4-8-13-29)39(28-10-5-3-6-11-28)33-23-44-41-32(33)14-9-21-43-41/h3-14,16-18,20-23,26-27,35,39-40,48H,15,19,24-25H2,1-2H3,(H,43,44)(H,46,50)
InChIKeyGRYZLPLOJZWOBB-UHFFFAOYSA-N
XLogP7.75
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.02
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide with MolForge

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Related Compounds

N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide
CID 157178719
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 157161595
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967395
methyl N-[(2S,5R)-5-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 158633863
methyl N-[(2S)-1-[[5-[(1S)-1-[1,3-benzothiazol-5-ylsulfonyl(propan-2-yl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71523202
methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 158213189
methyl N-[(2S)-1-[[5-[1-[benzenesulfonyl(3-methylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573720
6-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,3-benzothiazole
CID 150353289
methyl N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 71522786
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 57237416
methyl N-[1-[[5-[1,3-benzothiazol-6-ylsulfonyl(1H-pyrazol-4-ylmethyl)amino]-2,2-difluoro-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123613513

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide?
The IUPAC name of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide (CID 147696363) is N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide.
What is the SMILES notation for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide?
The canonical SMILES for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide is CC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide?
The InChIKey is GRYZLPLOJZWOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N5O5S3/c1-27(2)24-47(55(51,52)31-17-18-34-38(22-31)53-26-45-34)35(25-48)37-20-16-30(54-37)15-19-36(49)40(46-42(50)29-12-7-4-8-13-29)39(28-10-5-3-6-11-28)33-23-44-41-32(33)14-9-21-43-41/h3-14,16-18,20-23,26-27,35,39-40,48H,15,19,24-25H2,1-2H3,(H,43,44)(H,46,50).
What are the key properties of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide?
N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide has a molecular weight of 792.02 g/mol, XLogP of 7.75, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-3-oxo-1-phenyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-2-yl]benzamide is sourced from PubChem (CID 147696363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).