[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate

C37H50N2O7 — CID 6477644

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 6477644) has the molecular formula C37H50N2O7 and a molecular weight of 634.81 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 6477644
• Molecular Formula: C37H50N2O7
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.36
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC/C=C/CCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C37H50N2O7/c40-32(31(25-28-17-11-9-12-18-28)38-36(41)45-34-27-44-35-30(34)22-24-43-35)26-39-23-16-8-6-4-2-1-3-5-7-15-21-33(46-37(39)42)29-19-13-10-14-20-29/h2,4,9-14,17-20,30-35,40H,1,3,5-8,15-16,21-27H2,(H,38,41)/b4-2+/t30-,31-,32+,33?,34-,35+/m0/s1
• InChIKey: PUNIEWFKHFDVJS-AFFYTEDASA-N
• XLogP: 6.71
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate (CID 6477644) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC/C=C/CCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate?

The InChIKey is PUNIEWFKHFDVJS-AFFYTEDASA-N. The full InChI is InChI=1S/C37H50N2O7/c40-32(31(25-28-17-11-9-12-18-28)38-36(41)45-34-27-44-35-30(34)22-24-43-35)26-39-23-16-8-6-4-2-1-3-5-7-15-21-33(46-37(39)42)29-19-13-10-14-20-29/h2,4,9-14,17-20,30-35,40H,1,3,5-8,15-16,21-27H2,(H,38,41)/b4-2+/t30-,31-,32+,33?,34-,35+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 634.81 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8E)-2-oxo-16-phenyl-1-oxa-3-azacyclohexadec-8-en-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 6477644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).