N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

C26H38N4O5 — CID 68512385

IUPACN-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H38N4O5/c1-16(2)13-20(26(34)30-14-21(31)24-23(30)22(32)15-35-24)27-25(33)18-5-7-19(8-6-18)29-11-9-28(10-12-29)17(3)4/h5-8,16-17,20-21,23-24,31H,9-15H2,1-4H3,(H,27,33)/t20-,21+,23+,24+/m0/s1
InChIKeyJAVBBIPOHVWMLQ-XWVZOOPGSA-N
MW486.61 g/mol
LogP0.90
Rot. Bonds7

About N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 68512385) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
PubChem CID68512385
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC NameN-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)N1C[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H38N4O5/c1-16(2)13-20(26(34)30-14-21(31)24-23(30)22(32)15-35-24)27-25(33)18-5-7-19(8-6-18)29-11-9-28(10-12-29)17(3)4/h5-8,16-17,20-21,23-24,31H,9-15H2,1-4H3,(H,27,33)/t20-,21+,23+,24+/m0/s1
InChIKeyJAVBBIPOHVWMLQ-XWVZOOPGSA-N
XLogP0.90
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 50.90
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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68511510
N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 25006131
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68511763
N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048912
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
N-[(2S)-1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048663
N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-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 25007631
4-(4-cyclopropylpiperazin-1-yl)-N-[(2S)-1-(6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 70893607
N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 87482283
N-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 68684734
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68507205
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,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 68512385) is N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C(C)C)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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
The InChIKey is JAVBBIPOHVWMLQ-XWVZOOPGSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-16(2)13-20(26(34)30-14-21(31)24-23(30)22(32)15-35-24)27-25(33)18-5-7-19(8-6-18)29-11-9-28(10-12-29)17(3)4/h5-8,16-17,20-21,23-24,31H,9-15H2,1-4H3,(H,27,33)/t20-,21+,23+,24+/m0/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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 486.61 g/mol, XLogP of 0.90, 7 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]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68512385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).