2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide

C24H38N4O4 — CID 155979589

IUPAC2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1c(C)noc1C
InChIInChI=1S/C24H38N4O4/c1-5-26(6-2)23(30)12-21-24-18(11-22(29)27-9-7-8-10-27)13-28(20(24)15-31-21)14-19-16(3)25-32-17(19)4/h18,20-21,24H,5-15H2,1-4H3/t18-,20-,21+,24-/m1/s1
InChIKeyBBNABZJXTDIFEQ-ZGDJDIHISA-N
MW446.59 g/mol
LogP2.38
Rot. Bonds8

About 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide

2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide (PubChem CID 155979589) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
PubChem CID155979589
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1c(C)noc1C
InChIInChI=1S/C24H38N4O4/c1-5-26(6-2)23(30)12-21-24-18(11-22(29)27-9-7-8-10-27)13-28(20(24)15-31-21)14-19-16(3)25-32-17(19)4/h18,20-21,24H,5-15H2,1-4H3/t18-,20-,21+,24-/m1/s1
InChIKeyBBNABZJXTDIFEQ-ZGDJDIHISA-N
XLogP2.38
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
CID 155979636
2-[(3S,3aR,4S,6aS)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(1,3-thiazol-5-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide
CID 155979587
2-[(3S,3aR,4S,6aS)-1-[(3-methyl-2-pyridinyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
CID 155979569
2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
CID 155979435
[(3aS,6R,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124808433
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpiperazine-1-carboxamide
CID 51078843
[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone
CID 124805673
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
(2S)-N-cyclopropyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 94038570
2-[(3S,3aR,4S,6aS)-4-[2-(diethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
CID 155979294
[(3aR,6S,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833173

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide (CID 155979589) is 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)N1CCCC1)CN2Cc1c(C)noc1C.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
The InChIKey is BBNABZJXTDIFEQ-ZGDJDIHISA-N. The full InChI is InChI=1S/C24H38N4O4/c1-5-26(6-2)23(30)12-21-24-18(11-22(29)27-9-7-8-10-27)13-28(20(24)15-31-21)14-19-16(3)25-32-17(19)4/h18,20-21,24H,5-15H2,1-4H3/t18-,20-,21+,24-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide?
2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide has a molecular weight of 446.59 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 155979589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).