[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate

C29H36N2O5 — CID 155537131

IUPAC[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)Cc2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C29H36N2O5/c1-19-9-12-24-28(2,22(19)11-10-21-14-16-35-26(21)33)15-13-25(32)31-29(24,3)18-36-27(34)23(30)17-20-7-5-4-6-8-20/h4-8,10-11,14,22-24H,1,9,12-13,15-18,30H2,2-3H3,(H,31,32)/b11-10+/t22-,23-,24+,28+,29+/m1/s1
InChIKeyQCCWAGAJSDSGSH-XGKKZYCRSA-N
MW492.62 g/mol
LogP3.40
Rot. Bonds7

About [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate

[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate (PubChem CID 155537131) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate
PubChem CID155537131
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate
SMILESC=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)Cc2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C29H36N2O5/c1-19-9-12-24-28(2,22(19)11-10-21-14-16-35-26(21)33)15-13-25(32)31-29(24,3)18-36-27(34)23(30)17-20-7-5-4-6-8-20/h4-8,10-11,14,22-24H,1,9,12-13,15-18,30H2,2-3H3,(H,31,32)/b11-10+/t22-,23-,24+,28+,29+/m1/s1
InChIKeyQCCWAGAJSDSGSH-XGKKZYCRSA-N
XLogP3.40
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate?
The IUPAC name of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate (CID 155537131) is [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate?
The canonical SMILES for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate is C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)Cc2ccccc2)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate?
The InChIKey is QCCWAGAJSDSGSH-XGKKZYCRSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-19-9-12-24-28(2,22(19)11-10-21-14-16-35-26(21)33)15-13-25(32)31-29(24,3)18-36-27(34)23(30)17-20-7-5-4-6-8-20/h4-8,10-11,14,22-24H,1,9,12-13,15-18,30H2,2-3H3,(H,31,32)/b11-10+/t22-,23-,24+,28+,29+/m1/s1.
What are the key properties of [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate?
[(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate has a molecular weight of 492.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,6R,9aS)-1,5a-dimethyl-7-methylidene-3-oxo-6-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4,5,6,8,9,9a-hexahydro-2H-benzo[c]azepin-1-yl]methyl (2R)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 155537131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).