[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate

C35H46N2O7 — CID 23644613

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1C/C=C\CCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C35H46N2O7/c38-30(29(23-26-15-9-7-10-16-26)36-34(39)43-32-25-42-33-28(32)20-22-41-33)24-37-21-14-6-4-2-1-3-5-13-19-31(44-35(37)40)27-17-11-8-12-18-27/h6-12,14-18,28-33,38H,1-5,13,19-25H2,(H,36,39)/b14-6-/t28-,29-,30+,31?,32-,33+/m0/s1
InChIKeyATKGTYUGMFKFHM-WJKGLYSCSA-N
MW606.76 g/mol
LogP5.93
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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 23644613) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate
PubChem CID23644613
Molecular FormulaC35H46N2O7
Molecular Weight606.76 g/mol
Exact Mass606.33
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1C/C=C\CCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIInChI=1S/C35H46N2O7/c38-30(29(23-26-15-9-7-10-16-26)36-34(39)43-32-25-42-33-28(32)20-22-41-33)24-37-21-14-6-4-2-1-3-5-13-19-31(44-35(37)40)27-17-11-8-12-18-27/h6-12,14-18,28-33,38H,1-5,13,19-25H2,(H,36,39)/b14-6-/t28-,29-,30+,31?,32-,33+/m0/s1
InChIKeyATKGTYUGMFKFHM-WJKGLYSCSA-N
XLogP5.93
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.93
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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate (CID 23644613) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1C/C=C\CCCCCCCC(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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate?
The InChIKey is ATKGTYUGMFKFHM-WJKGLYSCSA-N. The full InChI is InChI=1S/C35H46N2O7/c38-30(29(23-26-15-9-7-10-16-26)36-34(39)43-32-25-42-33-28(32)20-22-41-33)24-37-21-14-6-4-2-1-3-5-13-19-31(44-35(37)40)27-17-11-8-12-18-27/h6-12,14-18,28-33,38H,1-5,13,19-25H2,(H,36,39)/b14-6-/t28-,29-,30+,31?,32-,33+/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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 606.76 g/mol, XLogP of 5.93, 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-[(5Z)-2-oxo-14-phenyl-1-oxa-3-azacyclotetradec-5-en-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 23644613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).