2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide

C25H37N3O3 — CID 155979555

IUPAC2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)NC(C)C)OC[C@H]21
InChIInChI=1S/C25H37N3O3/c1-17(2)26-23(29)13-22-25-20(12-24(30)27-10-6-7-11-27)15-28(21(25)16-31-22)14-19-9-5-4-8-18(19)3/h4-5,8-9,17,20-22,25H,6-7,10-16H2,1-3H3,(H,26,29)/t20-,21-,22+,25-/m1/s1
InChIKeyYDEPLDJHDFJCNG-ILSIFQBBSA-N
MW427.59 g/mol
LogP2.74
Rot. Bonds7

About 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide

2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide (PubChem CID 155979555) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide
PubChem CID155979555
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide
SMILESCc1ccccc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)NC(C)C)OC[C@H]21
InChIInChI=1S/C25H37N3O3/c1-17(2)26-23(29)13-22-25-20(12-24(30)27-10-6-7-11-27)15-28(21(25)16-31-22)14-19-9-5-4-8-18(19)3/h4-5,8-9,17,20-22,25H,6-7,10-16H2,1-3H3,(H,26,29)/t20-,21-,22+,25-/m1/s1
InChIKeyYDEPLDJHDFJCNG-ILSIFQBBSA-N
XLogP2.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide (CID 155979555) is 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide is Cc1ccccc1CN1C[C@@H](CC(=O)N2CCCC2)[C@H]2[C@H](CC(=O)NC(C)C)OC[C@H]21.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide?
The InChIKey is YDEPLDJHDFJCNG-ILSIFQBBSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-17(2)26-23(29)13-22-25-20(12-24(30)27-10-6-7-11-27)15-28(21(25)16-31-22)14-19-9-5-4-8-18(19)3/h4-5,8-9,17,20-22,25H,6-7,10-16H2,1-3H3,(H,26,29)/t20-,21-,22+,25-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide?
2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide has a molecular weight of 427.59 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 155979555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).