1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate

C39H54N2O7 — CID 23644803

IUPAC1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate
SMILESC=CCCCCCCC(OC(=O)N(CCCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)c1ccccc1
InChIInChI=1S/C39H54N2O7/c1-3-5-7-9-10-17-23-35(31-21-15-12-16-22-31)48-39(44)41(25-18-8-6-4-2)28-34(42)33(27-30-19-13-11-14-20-30)40-38(43)47-36-29-46-37-32(36)24-26-45-37/h3-4,11-16,19-22,32-37,42H,1-2,5-10,17-18,23-29H2,(H,40,43)/t32-,33-,34+,35?,36-,37+/m0/s1
InChIKeyBDGQCSMKPSGIHW-CXFRYXSWSA-N
MW662.87 g/mol
LogP7.51
Rot. Bonds21

About 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate

1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate (PubChem CID 23644803) has the molecular formula C39H54N2O7 and a molecular weight of 662.87 g/mol. Its IUPAC name is 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate.

Molecular Properties

Compound Name1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate
PubChem CID23644803
Molecular FormulaC39H54N2O7
Molecular Weight662.87 g/mol
Exact Mass662.39
IUPAC Name1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate
SMILESC=CCCCCCCC(OC(=O)N(CCCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)c1ccccc1
InChIInChI=1S/C39H54N2O7/c1-3-5-7-9-10-17-23-35(31-21-15-12-16-22-31)48-39(44)41(25-18-8-6-4-2)28-34(42)33(27-30-19-13-11-14-20-30)40-38(43)47-36-29-46-37-32(36)24-26-45-37/h3-4,11-16,19-22,32-37,42H,1-2,5-10,17-18,23-29H2,(H,40,43)/t32-,33-,34+,35?,36-,37+/m0/s1
InChIKeyBDGQCSMKPSGIHW-CXFRYXSWSA-N
XLogP7.51
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate?
The IUPAC name of 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate (CID 23644803) is 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate.
What is the SMILES notation for 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate?
The canonical SMILES for 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate is C=CCCCCCCC(OC(=O)N(CCCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)c1ccccc1.
What is the InChIKey of 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate?
The InChIKey is BDGQCSMKPSGIHW-CXFRYXSWSA-N. The full InChI is InChI=1S/C39H54N2O7/c1-3-5-7-9-10-17-23-35(31-21-15-12-16-22-31)48-39(44)41(25-18-8-6-4-2)28-34(42)33(27-30-19-13-11-14-20-30)40-38(43)47-36-29-46-37-32(36)24-26-45-37/h3-4,11-16,19-22,32-37,42H,1-2,5-10,17-18,23-29H2,(H,40,43)/t32-,33-,34+,35?,36-,37+/m0/s1.
What are the key properties of 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate?
1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate has a molecular weight of 662.87 g/mol, XLogP of 7.51, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylnon-8-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-hex-5-enylcarbamate is sourced from PubChem (CID 23644803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).