(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

C31H39N3O10S — CID 6670649

IUPAC(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
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCCN3CCCC3=O)O2)cc1
InChIInChI=1S/C31H39N3O10S/c1-40-24-6-8-25(9-7-24)45(38,39)34(14-16-35)15-17-41-30-20-23(22-5-10-26-27(18-22)43-21-42-26)19-28(44-30)31(37)32-11-3-13-33-12-2-4-29(33)36/h5-10,18-19,23,30,35H,2-4,11-17,20-21H2,1H3,(H,32,37)/t23-,30+/m1/s1
InChIKeyOKRRJHPCUCKBKV-DJUQAAIZSA-N
MW645.73 g/mol
LogP1.97
Rot. Bonds15

About (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

(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 (PubChem CID 6670649) has the molecular formula C31H39N3O10S and a molecular weight of 645.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6670649
Molecular FormulaC31H39N3O10S
Molecular Weight645.73 g/mol
Exact Mass645.24
IUPAC Name(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
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCCN3CCCC3=O)O2)cc1
InChIInChI=1S/C31H39N3O10S/c1-40-24-6-8-25(9-7-24)45(38,39)34(14-16-35)15-17-41-30-20-23(22-5-10-26-27(18-22)43-21-42-26)19-28(44-30)31(37)32-11-3-13-33-12-2-4-29(33)36/h5-10,18-19,23,30,35H,2-4,11-17,20-21H2,1H3,(H,32,37)/t23-,30+/m1/s1
InChIKeyOKRRJHPCUCKBKV-DJUQAAIZSA-N
XLogP1.97
TPSA153.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670649) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)NCCCN3CCCC3=O)O2)cc1.
What is the InChIKey of (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?
The InChIKey is OKRRJHPCUCKBKV-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H39N3O10S/c1-40-24-6-8-25(9-7-24)45(38,39)34(14-16-35)15-17-41-30-20-23(22-5-10-26-27(18-22)43-21-42-26)19-28(44-30)31(37)32-11-3-13-33-12-2-4-29(33)36/h5-10,18-19,23,30,35H,2-4,11-17,20-21H2,1H3,(H,32,37)/t23-,30+/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-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(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 has a molecular weight of 645.73 g/mol, XLogP of 1.97, 15 rotatable bonds, 2 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-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).