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-methylpiperazin-1-yl)benzamide

C24H34N4O4 — CID 23654093

IUPACN-[(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-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H34N4O4/c1-24(2,3)21(23(31)28-10-9-19-20(28)18(29)15-32-19)25-22(30)16-5-7-17(8-6-16)27-13-11-26(4)12-14-27/h5-8,19-21H,9-15H2,1-4H3,(H,25,30)/t19-,20-,21-/m1/s1
InChIKeySZIFHHPOTRXZRH-NJDAHSKKSA-N
MW442.56 g/mol
LogP1.15
Rot. Bonds4

About 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-methylpiperazin-1-yl)benzamide

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-methylpiperazin-1-yl)benzamide (PubChem CID 23654093) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 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-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(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-methylpiperazin-1-yl)benzamide
PubChem CID23654093
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC NameN-[(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-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H34N4O4/c1-24(2,3)21(23(31)28-10-9-19-20(28)18(29)15-32-19)25-22(30)16-5-7-17(8-6-16)27-13-11-26(4)12-14-27/h5-8,19-21H,9-15H2,1-4H3,(H,25,30)/t19-,20-,21-/m1/s1
InChIKeySZIFHHPOTRXZRH-NJDAHSKKSA-N
XLogP1.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-methylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

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-[(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-ethylpiperazin-1-yl)benzamide
CID 24782192
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-(1-methylpiperidin-4-yl)benzamide
CID 24782190
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-ethylpiperazin-1-yl)benzamide;sulfane
CID 160844339
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-[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-[(1S)-1-cyclohexyl-2-oxo-2-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68780493
N-[(2S,3R)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 59343385
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-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24782440
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,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
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24759822

Frequently Asked Questions

What is the IUPAC name of 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-methylpiperazin-1-yl)benzamide?
The IUPAC name of 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-methylpiperazin-1-yl)benzamide (CID 23654093) is 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-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 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-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 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-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1.
What is the InChIKey of 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-methylpiperazin-1-yl)benzamide?
The InChIKey is SZIFHHPOTRXZRH-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-24(2,3)21(23(31)28-10-9-19-20(28)18(29)15-32-19)25-22(30)16-5-7-17(8-6-16)27-13-11-26(4)12-14-27/h5-8,19-21H,9-15H2,1-4H3,(H,25,30)/t19-,20-,21-/m1/s1.
What are the key properties of 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-methylpiperazin-1-yl)benzamide?
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-methylpiperazin-1-yl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 23654093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).