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

C26H37N7O5 — CID 141331285

About 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

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 (PubChem CID 141331285) has the molecular formula C26H37N7O5 and a molecular weight of 527.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141331285
• Molecular Formula: C26H37N7O5
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.29
• IUPAC Name: 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
• SMILES: COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](N=[N+]=[N-])[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C26H37N7O5/c1-26(2,3)23(25(36)33-15-19(29-30-27)22-21(33)20(34)16-38-22)28-24(35)17-5-7-18(8-6-17)32-11-9-31(10-12-32)13-14-37-4/h5-8,19,21-23H,9-16H2,1-4H3,(H,28,35)/t19-,21+,22+,23+/m0/s1
• InChIKey: RREWMYSFPYTUJZ-MLDBQTBOSA-N
• XLogP: 1.46
• TPSA: 140.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](N=[N+]=[N-])[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-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?

The InChIKey is RREWMYSFPYTUJZ-MLDBQTBOSA-N. The full InChI is InChI=1S/C26H37N7O5/c1-26(2,3)23(25(36)33-15-19(29-30-27)22-21(33)20(34)16-38-22)28-24(35)17-5-7-18(8-6-17)32-11-9-31(10-12-32)13-14-37-4/h5-8,19,21-23H,9-16H2,1-4H3,(H,28,35)/t19-,21+,22+,23+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 527.63 g/mol, XLogP of 1.46, 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-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 is sourced from PubChem (CID 141331285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).