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

C32H41N3O10S — CID 6668598

IUPAC(2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-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)N(C)CC(OC)OC)O2)cc1
InChIInChI=1S/C32H41N3O10S/c1-22(37)35-20-27(26-8-6-7-9-28(26)35)23-18-29(32(38)33(2)21-31(42-4)43-5)45-30(19-23)44-17-15-34(14-16-36)46(39,40)25-12-10-24(41-3)11-13-25/h6-13,18,20,23,30-31,36H,14-17,19,21H2,1-5H3/t23-,30+/m0/s1
InChIKeyWFJIIOWTPPYRIK-YUDQIZAISA-N
MW659.76 g/mol
LogP2.80
Rot. Bonds15

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

(2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668598) has the molecular formula C32H41N3O10S and a molecular weight of 659.76 g/mol. Its IUPAC name is (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668598
Molecular FormulaC32H41N3O10S
Molecular Weight659.76 g/mol
Exact Mass659.25
IUPAC Name(2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-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)N(C)CC(OC)OC)O2)cc1
InChIInChI=1S/C32H41N3O10S/c1-22(37)35-20-27(26-8-6-7-9-28(26)35)23-18-29(32(38)33(2)21-31(42-4)43-5)45-30(19-23)44-17-15-34(14-16-36)46(39,40)25-12-10-24(41-3)11-13-25/h6-13,18,20,23,30-31,36H,14-17,19,21H2,1-5H3/t23-,30+/m0/s1
InChIKeyWFJIIOWTPPYRIK-YUDQIZAISA-N
XLogP2.80
TPSA146.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668598) is (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-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)N(C)CC(OC)OC)O2)cc1.
What is the InChIKey of (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WFJIIOWTPPYRIK-YUDQIZAISA-N. The full InChI is InChI=1S/C32H41N3O10S/c1-22(37)35-20-27(26-8-6-7-9-28(26)35)23-18-29(32(38)33(2)21-31(42-4)43-5)45-30(19-23)44-17-15-34(14-16-36)46(39,40)25-12-10-24(41-3)11-13-25/h6-13,18,20,23,30-31,36H,14-17,19,21H2,1-5H3/t23-,30+/m0/s1.
What are the key properties of (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 2.80, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1-acetylindol-3-yl)-N-(2,2-dimethoxyethyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).