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

C41H40N6O5S3 — CID 86573897

IUPACN-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C41H40N6O5S3/c1-26(2)23-47(55(51,52)30-16-17-33-36(20-30)53-25-45-33)34(24-48)35-18-15-29(54-35)21-44-41(50)38(46-40(49)28-12-7-4-8-13-28)37(27-10-5-3-6-11-27)32-22-43-39-31(32)14-9-19-42-39/h3-20,22,25-26,34,37-38,48H,21,23-24H2,1-2H3,(H,42,43)(H,44,50)(H,46,49)
InChIKeyONBOEFLIPBJZTQ-UHFFFAOYSA-N
MW793.01 g/mol
LogP6.86
Rot. Bonds15

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

N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide (PubChem CID 86573897) has the molecular formula C41H40N6O5S3 and a molecular weight of 793.01 g/mol. Its IUPAC name is N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide
PubChem CID86573897
Molecular FormulaC41H40N6O5S3
Molecular Weight793.01 g/mol
Exact Mass792.22
IUPAC NameN-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C41H40N6O5S3/c1-26(2)23-47(55(51,52)30-16-17-33-36(20-30)53-25-45-33)34(24-48)35-18-15-29(54-35)21-44-41(50)38(46-40(49)28-12-7-4-8-13-28)37(27-10-5-3-6-11-27)32-22-43-39-31(32)14-9-19-42-39/h3-20,22,25-26,34,37-38,48H,21,23-24H2,1-2H3,(H,42,43)(H,44,50)(H,46,49)
InChIKeyONBOEFLIPBJZTQ-UHFFFAOYSA-N
XLogP6.86
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide?
The IUPAC name of N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide (CID 86573897) is N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide.
What is the SMILES notation for N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide?
The canonical SMILES for N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide is CC(C)CN(C(CO)c1ccc(CNC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2c[nH]c3ncccc23)s1)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide?
The InChIKey is ONBOEFLIPBJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O5S3/c1-26(2)23-47(55(51,52)30-16-17-33-36(20-30)53-25-45-33)34(24-48)35-18-15-29(54-35)21-44-41(50)38(46-40(49)28-12-7-4-8-13-28)37(27-10-5-3-6-11-27)32-22-43-39-31(32)14-9-19-42-39/h3-20,22,25-26,34,37-38,48H,21,23-24H2,1-2H3,(H,42,43)(H,44,50)(H,46,49).
What are the key properties of N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide?
N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide has a molecular weight of 793.01 g/mol, XLogP of 6.86, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]methylamino]-1-oxo-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]benzamide is sourced from PubChem (CID 86573897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).