[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate

C36H48N2O7 — CID 6477643

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCC/C=C/CC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C36H48N2O7/c39-31(30(24-27-16-10-8-11-17-27)37-35(40)44-33-26-43-34-29(33)21-23-42-34)25-38-22-15-7-5-3-1-2-4-6-14-20-32(45-36(38)41)28-18-12-9-13-19-28/h6,8-14,16-19,29-34,39H,1-5,7,15,20-26H2,(H,37,40)/b14-6+/t29-,30-,31+,32?,33-,34+/m0/s1
InChIKeyFBXUJIUXHCKJLA-UNCCCOFISA-N
MW620.79 g/mol
LogP6.32
Rot. Bonds8

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 6477643) has the molecular formula C36H48N2O7 and a molecular weight of 620.79 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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate
PubChem CID6477643
Molecular FormulaC36H48N2O7
Molecular Weight620.79 g/mol
Exact Mass620.35
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCC/C=C/CC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C36H48N2O7/c39-31(30(24-27-16-10-8-11-17-27)37-35(40)44-33-26-43-34-29(33)21-23-42-34)25-38-22-15-7-5-3-1-2-4-6-14-20-32(45-36(38)41)28-18-12-9-13-19-28/h6,8-14,16-19,29-34,39H,1-5,7,15,20-26H2,(H,37,40)/b14-6+/t29-,30-,31+,32?,33-,34+/m0/s1
InChIKeyFBXUJIUXHCKJLA-UNCCCOFISA-N
XLogP6.32
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate with MolForge

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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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate (CID 6477643) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCC/C=C/CC(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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is FBXUJIUXHCKJLA-UNCCCOFISA-N. The full InChI is InChI=1S/C36H48N2O7/c39-31(30(24-27-16-10-8-11-17-27)37-35(40)44-33-26-43-34-29(33)21-23-42-34)25-38-22-15-7-5-3-1-2-4-6-14-20-32(45-36(38)41)28-18-12-9-13-19-28/h6,8-14,16-19,29-34,39H,1-5,7,15,20-26H2,(H,37,40)/b14-6+/t29-,30-,31+,32?,33-,34+/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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 620.79 g/mol, XLogP of 6.32, 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-[(12E)-2-oxo-15-phenyl-1-oxa-3-azacyclopentadec-12-en-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 6477643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).