(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C41H40N4O8S2 — CID 6669259

IUPAC(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1
InChIInChI=1S/C41H40N4O8S2/c1-26-8-17-35-38(22-26)54-41(43-35)28-9-11-30(12-10-28)42-40(48)37-23-29(34-25-45(27(2)47)36-7-5-4-6-33(34)36)24-39(53-37)52-21-19-44(18-20-46)55(49,50)32-15-13-31(51-3)14-16-32/h4-17,22-23,25,29,39,46H,18-21,24H2,1-3H3,(H,42,48)/t29-,39+/m1/s1
InChIKeyDZFRFSBUBATIQN-BIRWAASSSA-N
MW780.93 g/mol
LogP6.95
Rot. Bonds13

About (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669259) has the molecular formula C41H40N4O8S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669259
Molecular FormulaC41H40N4O8S2
Molecular Weight780.93 g/mol
Exact Mass780.23
IUPAC Name(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1
InChIInChI=1S/C41H40N4O8S2/c1-26-8-17-35-38(22-26)54-41(43-35)28-9-11-30(12-10-28)42-40(48)37-23-29(34-25-45(27(2)47)36-7-5-4-6-33(34)36)24-39(53-37)52-21-19-44(18-20-46)55(49,50)32-15-13-31(51-3)14-16-32/h4-17,22-23,25,29,39,46H,18-21,24H2,1-3H3,(H,42,48)/t29-,39+/m1/s1
InChIKeyDZFRFSBUBATIQN-BIRWAASSSA-N
XLogP6.95
TPSA149.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669259) is (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1.
What is the InChIKey of (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is DZFRFSBUBATIQN-BIRWAASSSA-N. The full InChI is InChI=1S/C41H40N4O8S2/c1-26-8-17-35-38(22-26)54-41(43-35)28-9-11-30(12-10-28)42-40(48)37-23-29(34-25-45(27(2)47)36-7-5-4-6-33(34)36)24-39(53-37)52-21-19-44(18-20-46)55(49,50)32-15-13-31(51-3)14-16-32/h4-17,22-23,25,29,39,46H,18-21,24H2,1-3H3,(H,42,48)/t29-,39+/m1/s1.
What are the key properties of (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 780.93 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).