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-(2-methoxyethyl)piperazin-1-yl]benzamide

C27H40N4O6 — CID 68510814

IUPACN-[(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-(2-methoxyethyl)piperazin-1-yl]benzamide
SMILESCOCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H40N4O6/c1-27(2,3)24(26(34)31-16-21(36-5)23-22(31)20(32)17-37-23)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)14-15-35-4/h6-9,21-24H,10-17H2,1-5H3,(H,28,33)/t21-,22+,23+,24+/m0/s1
InChIKeyLDRSOXZPCAAFHA-OLKYXYMISA-N
MW516.64 g/mol
LogP0.79
Rot. Bonds8

About 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-(2-methoxyethyl)piperazin-1-yl]benzamide

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-(2-methoxyethyl)piperazin-1-yl]benzamide (PubChem CID 68510814) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 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-(2-methoxyethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(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-(2-methoxyethyl)piperazin-1-yl]benzamide
PubChem CID68510814
Molecular FormulaC27H40N4O6
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC NameN-[(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-(2-methoxyethyl)piperazin-1-yl]benzamide
SMILESCOCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H40N4O6/c1-27(2,3)24(26(34)31-16-21(36-5)23-22(31)20(32)17-37-23)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)14-15-35-4/h6-9,21-24H,10-17H2,1-5H3,(H,28,33)/t21-,22+,23+,24+/m0/s1
InChIKeyLDRSOXZPCAAFHA-OLKYXYMISA-N
XLogP0.79
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-(2-methoxyethyl)piperazin-1-yl]benzamide with MolForge

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Related Compounds

N-[1-[(3aS,6S,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-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 68507867
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-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,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 141331285
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-[(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-[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-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68508129
N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68514489
N-[(2S)-1-[(3aS,6S,6aS)-6-azido-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 141331389

Frequently Asked Questions

What is the IUPAC name of 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-(2-methoxyethyl)piperazin-1-yl]benzamide?
The IUPAC name of 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-(2-methoxyethyl)piperazin-1-yl]benzamide (CID 68510814) is 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-(2-methoxyethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 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-(2-methoxyethyl)piperazin-1-yl]benzamide?
The canonical SMILES for 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-(2-methoxyethyl)piperazin-1-yl]benzamide is COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1.
What is the InChIKey of 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-(2-methoxyethyl)piperazin-1-yl]benzamide?
The InChIKey is LDRSOXZPCAAFHA-OLKYXYMISA-N. The full InChI is InChI=1S/C27H40N4O6/c1-27(2,3)24(26(34)31-16-21(36-5)23-22(31)20(32)17-37-23)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)14-15-35-4/h6-9,21-24H,10-17H2,1-5H3,(H,28,33)/t21-,22+,23+,24+/m0/s1.
What are the key properties of 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-(2-methoxyethyl)piperazin-1-yl]benzamide?
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-(2-methoxyethyl)piperazin-1-yl]benzamide has a molecular weight of 516.64 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methoxyethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 68510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).