(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C35H39N3O10S — CID 6669160

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCc3c[nH]c4ccc(OC)cc34)O2)cc1
InChIInChI=1S/C35H39N3O10S/c1-43-26-4-7-28(8-5-26)49(41,42)38(13-15-39)14-16-45-34-19-25(23-3-10-31-32(17-23)47-22-46-31)18-33(48-34)35(40)36-12-11-24-21-37-30-9-6-27(44-2)20-29(24)30/h3-10,17-18,20-21,25,34,37,39H,11-16,19,22H2,1-2H3,(H,36,40)/t25-,34+/m1/s1
InChIKeyGLNCAWYZRQZXMW-GZGVDWRWSA-N
MW693.78 g/mol
LogP3.69
Rot. Bonds15

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669160) has the molecular formula C35H39N3O10S and a molecular weight of 693.78 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669160
Molecular FormulaC35H39N3O10S
Molecular Weight693.78 g/mol
Exact Mass693.24
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCc3c[nH]c4ccc(OC)cc34)O2)cc1
InChIInChI=1S/C35H39N3O10S/c1-43-26-4-7-28(8-5-26)49(41,42)38(13-15-39)14-16-45-34-19-25(23-3-10-31-32(17-23)47-22-46-31)18-33(48-34)35(40)36-12-11-24-21-37-30-9-6-27(44-2)20-29(24)30/h3-10,17-18,20-21,25,34,37,39H,11-16,19,22H2,1-2H3,(H,36,40)/t25-,34+/m1/s1
InChIKeyGLNCAWYZRQZXMW-GZGVDWRWSA-N
XLogP3.69
TPSA157.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.78
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Related Compounds

2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 5100930
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669373
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6670658
(2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668244
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670649
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986331
(2R,4R)-4-(4-bromophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760468
methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6669571
(2R,4R)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874801
(2S,4S)-4-(1,3-benzodioxol-5-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 6670650
(2R,4R)-N-cyclopropyl-4-(9H-fluoren-2-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930721
(2R,4R)-4-(4-bromophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874812

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669160) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCc3c[nH]c4ccc(OC)cc34)O2)cc1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GLNCAWYZRQZXMW-GZGVDWRWSA-N. The full InChI is InChI=1S/C35H39N3O10S/c1-43-26-4-7-28(8-5-26)49(41,42)38(13-15-39)14-16-45-34-19-25(23-3-10-31-32(17-23)47-22-46-31)18-33(48-34)35(40)36-12-11-24-21-37-30-9-6-27(44-2)20-29(24)30/h3-10,17-18,20-21,25,34,37,39H,11-16,19,22H2,1-2H3,(H,36,40)/t25-,34+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 693.78 g/mol, XLogP of 3.69, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).