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

C27H38N6O4 — CID 141331388

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

N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (PubChem CID 141331388) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• PubChem CID: 141331388
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
• SMILES: CCCN1CCC(c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H](N=[N+]=[N-])[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C27H38N6O4/c1-4-11-32-12-9-19(10-13-32)18-5-7-20(8-6-18)26(35)29-21(14-17(2)3)27(36)33-15-22(30-31-28)25-24(33)23(34)16-37-25/h5-8,17,19,21-22,24-25H,4,9-16H2,1-3H3,(H,29,35)/t21-,22+,24+,25+/m0/s1
• InChIKey: FYBOAEAFDKQAEU-WREZULKGSA-N
• XLogP: 3.28
• TPSA: 127.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide?

The IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide (CID 141331388) is N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H](N=[N+]=[N-])[C@H]4OCC(=O)[C@H]43)cc2)CC1.

What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide?

The InChIKey is FYBOAEAFDKQAEU-WREZULKGSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-4-11-32-12-9-19(10-13-32)18-5-7-20(8-6-18)26(35)29-21(14-17(2)3)27(36)33-15-22(30-31-28)25-24(33)23(34)16-37-25/h5-8,17,19,21-22,24-25H,4,9-16H2,1-3H3,(H,29,35)/t21-,22+,24+,25+/m0/s1.

What are the key properties of N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide?

N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 510.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6R,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 141331388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).