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-methylpiperazin-1-yl)benzamide

C24H34N4O4 — CID 24760919

IUPACN-[(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-methylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C24H34N4O4/c1-16(2)14-19(24(31)28-9-8-21-22(28)20(29)15-32-21)25-23(30)17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,16,19,21-22H,8-15H2,1-3H3,(H,25,30)/t19-,21+,22+/m0/s1
InChIKeyZGACQESRYLTKBU-KSEOMHKRSA-N
MW442.56 g/mol
LogP1.15
Rot. Bonds6

About 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-methylpiperazin-1-yl)benzamide

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-methylpiperazin-1-yl)benzamide (PubChem CID 24760919) 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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID24760919
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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C24H34N4O4/c1-16(2)14-19(24(31)28-9-8-21-22(28)20(29)15-32-21)25-23(30)17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,16,19,21-22H,8-15H2,1-3H3,(H,25,30)/t19-,21+,22+/m0/s1
InChIKeyZGACQESRYLTKBU-KSEOMHKRSA-N
XLogP1.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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

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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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 24760919) is 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-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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of 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-methylpiperazin-1-yl)benzamide?
The InChIKey is ZGACQESRYLTKBU-KSEOMHKRSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16(2)14-19(24(31)28-9-8-21-22(28)20(29)15-32-21)25-23(30)17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,16,19,21-22H,8-15H2,1-3H3,(H,25,30)/t19-,21+,22+/m0/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]-4-methyl-1-oxopentan-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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 1.15, 6 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]-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 24760919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).