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

C26H37N7O4 — CID 141331389

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-propylpiperazin-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-propylpiperazin-1-yl)benzamide (PubChem CID 141331389) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 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-propylpiperazin-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-propylpiperazin-1-yl)benzamide
• PubChem CID: 141331389
• Molecular Formula: C26H37N7O4
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.29
• 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-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(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/C26H37N7O4/c1-5-10-31-11-13-32(14-12-31)18-8-6-17(7-9-18)24(35)28-23(26(2,3)4)25(36)33-15-19(29-30-27)22-21(33)20(34)16-37-22/h6-9,19,21-23H,5,10-16H2,1-4H3,(H,28,35)/t19-,21+,22+,23+/m0/s1
• InChIKey: UWFMUAGQYADMFT-MLDBQTBOSA-N
• XLogP: 2.22
• TPSA: 130.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propylpiperazin-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-propylpiperazin-1-yl)benzamide (CID 141331389) 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-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)benzamide is CCCN1CCN(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-propylpiperazin-1-yl)benzamide?

The InChIKey is UWFMUAGQYADMFT-MLDBQTBOSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-5-10-31-11-13-32(14-12-31)18-8-6-17(7-9-18)24(35)28-23(26(2,3)4)25(36)33-15-19(29-30-27)22-21(33)20(34)16-37-22/h6-9,19,21-23H,5,10-16H2,1-4H3,(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-propylpiperazin-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-propylpiperazin-1-yl)benzamide has a molecular weight of 511.63 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141331389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).