N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide

C27H38N4O5 — CID 68508688

IUPACN-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C27H38N4O5/c1-27(2,3)24(26(35)31-15-20(32)23-22(31)21(33)16-36-23)28-25(34)17-7-9-19(10-8-17)30-13-11-29(12-14-30)18-5-4-6-18/h7-10,18,20,22-24,32H,4-6,11-16H2,1-3H3,(H,28,34)/t20-,22-,23-,24-/m1/s1
InChIKeyJOCPUDOLSUCURV-MSNJVRRCSA-N
MW498.62 g/mol
LogP1.05
Rot. Bonds5

About N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (PubChem CID 68508688) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
PubChem CID68508688
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C27H38N4O5/c1-27(2,3)24(26(35)31-15-20(32)23-22(31)21(33)16-36-23)28-25(34)17-7-9-19(10-8-17)30-13-11-29(12-14-30)18-5-4-6-18/h7-10,18,20,22-24,32H,4-6,11-16H2,1-3H3,(H,28,34)/t20-,22-,23-,24-/m1/s1
InChIKeyJOCPUDOLSUCURV-MSNJVRRCSA-N
XLogP1.05
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512652
N-[(2S)-1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25003330
N-[(2S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512656
N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512143
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24782684
N-[1-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048371
N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68508682
N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide;methane;sulfane
CID 161175544
N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510687
N-[1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68514637
N-[(1S)-2-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 25006137
N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68512249

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide (CID 68508688) is N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is CC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CCC3)CC2)cc1)C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?
The InChIKey is JOCPUDOLSUCURV-MSNJVRRCSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-27(2,3)24(26(35)31-15-20(32)23-22(31)21(33)16-36-23)28-25(34)17-7-9-19(10-8-17)30-13-11-29(12-14-30)18-5-4-6-18/h7-10,18,20,22-24,32H,4-6,11-16H2,1-3H3,(H,28,34)/t20-,22-,23-,24-/m1/s1.
What are the key properties of N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide?
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide has a molecular weight of 498.62 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68508688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).