(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

C36H45NO8 — CID 6667788

IUPAC(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@@H]3C(C)C)oc2CCCOCCOCCO)c1
InChIInChI=1S/C36H45NO8/c1-24(2)33-36(4,5)45-35(41)37(33)34(40)29(22-26-12-7-6-8-13-26)32(39)31-23-28(27-14-9-11-25(3)21-27)30(44-31)15-10-17-42-19-20-43-18-16-38/h6-9,11-14,21,23-24,29,33,38H,10,15-20,22H2,1-5H3/t29-,33-/m0/s1
InChIKeySMPMPBNXVNVKBC-ZQAZVOLISA-N
MW619.76 g/mol
LogP6.04
Rot. Bonds16

About (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (PubChem CID 6667788) has the molecular formula C36H45NO8 and a molecular weight of 619.76 g/mol. Its IUPAC name is (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

Molecular Properties

Compound Name(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
PubChem CID6667788
Molecular FormulaC36H45NO8
Molecular Weight619.76 g/mol
Exact Mass619.31
IUPAC Name(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
SMILESCc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@@H]3C(C)C)oc2CCCOCCOCCO)c1
InChIInChI=1S/C36H45NO8/c1-24(2)33-36(4,5)45-35(41)37(33)34(40)29(22-26-12-7-6-8-13-26)32(39)31-23-28(27-14-9-11-25(3)21-27)30(44-31)15-10-17-42-19-20-43-18-16-38/h6-9,11-14,21,23-24,29,33,38H,10,15-20,22H2,1-5H3/t29-,33-/m0/s1
InChIKeySMPMPBNXVNVKBC-ZQAZVOLISA-N
XLogP6.04
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The IUPAC name of (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (CID 6667788) is (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.
What is the SMILES notation for (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The canonical SMILES for (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC(C)(C)[C@@H]3C(C)C)oc2CCCOCCOCCO)c1.
What is the InChIKey of (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
The InChIKey is SMPMPBNXVNVKBC-ZQAZVOLISA-N. The full InChI is InChI=1S/C36H45NO8/c1-24(2)33-36(4,5)45-35(41)37(33)34(40)29(22-26-12-7-6-8-13-26)32(39)31-23-28(27-14-9-11-25(3)21-27)30(44-31)15-10-17-42-19-20-43-18-16-38/h6-9,11-14,21,23-24,29,33,38H,10,15-20,22H2,1-5H3/t29-,33-/m0/s1.
What are the key properties of (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?
(2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione has a molecular weight of 619.76 g/mol, XLogP of 6.04, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is sourced from PubChem (CID 6667788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).