(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide

C26H33N3O5S — CID 23567132

IUPAC(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C26H33N3O5S/c1-27(23(19-7-3-2-4-8-19)18-28-14-11-21(30)17-28)26(31)25-16-20-15-22(9-10-24(20)34-25)35(32,33)29-12-5-6-13-29/h2-4,7-10,15,21,23,25,30H,5-6,11-14,16-18H2,1H3/t21-,23+,25-/m0/s1
InChIKeyQXJCNTOCIJMTKA-PWWKTKHKSA-N
MW499.63 g/mol
LogP2.04
Rot. Bonds7

About (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 23567132) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID23567132
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C26H33N3O5S/c1-27(23(19-7-3-2-4-8-19)18-28-14-11-21(30)17-28)26(31)25-16-20-15-22(9-10-24(20)34-25)35(32,33)29-12-5-6-13-29/h2-4,7-10,15,21,23,25,30H,5-6,11-14,16-18H2,1H3/t21-,23+,25-/m0/s1
InChIKeyQXJCNTOCIJMTKA-PWWKTKHKSA-N
XLogP2.04
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 143014465
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 143014393
N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 143014508
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N,1-dimethyl-2,3-dihydroindole-2-carboxamide
CID 22177087
N-methyl-6-morpholin-4-ylsulfonyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 143014488
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014502
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 23567132) is (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide is CN(C(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is QXJCNTOCIJMTKA-PWWKTKHKSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-27(23(19-7-3-2-4-8-19)18-28-14-11-21(30)17-28)26(31)25-16-20-15-22(9-10-24(20)34-25)35(32,33)29-12-5-6-13-29/h2-4,7-10,15,21,23,25,30H,5-6,11-14,16-18H2,1H3/t21-,23+,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 23567132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).