N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

C29H38N6O4 — CID 143609004

About N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide

N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (PubChem CID 143609004) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
• PubChem CID: 143609004
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
• SMILES: [N-]=[N+]=N[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(C5CCC5)CC4)cc3)CCCCC2)[C@@H]2C(=O)CO[C@H]12
• InChI: InChI=1S/C29H38N6O4/c30-33-32-23-17-35(25-24(36)18-39-26(23)25)28(38)29(13-2-1-3-14-29)31-27(37)21-9-7-19(8-10-21)20-11-15-34(16-12-20)22-5-4-6-22/h7-10,20,22-23,25-26H,1-6,11-18H2,(H,31,37)/t23-,25+,26+/m0/s1
• InChIKey: YSKXZFQEQHXGDY-SKBVVQJISA-N
• XLogP: 3.71
• TPSA: 127.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.71
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-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide (CID 143609004) is N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide.

What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?

The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is [N-]=[N+]=N[C@H]1CN(C(=O)C2(NC(=O)c3ccc(C4CCN(C5CCC5)CC4)cc3)CCCCC2)[C@@H]2C(=O)CO[C@H]12.

What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?

The InChIKey is YSKXZFQEQHXGDY-SKBVVQJISA-N. The full InChI is InChI=1S/C29H38N6O4/c30-33-32-23-17-35(25-24(36)18-39-26(23)25)28(38)29(13-2-1-3-14-29)31-27(37)21-9-7-19(8-10-21)20-11-15-34(16-12-20)22-5-4-6-22/h7-10,20,22-23,25-26H,1-6,11-18H2,(H,31,37)/t23-,25+,26+/m0/s1.

What are the key properties of N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide?

N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide has a molecular weight of 534.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carbonyl]cyclohexyl]-4-(1-cyclobutylpiperidin-4-yl)benzamide is sourced from PubChem (CID 143609004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).