methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

C27H43NO4 — CID 58311175

IUPACmethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C27H43NO4/c1-7-9-11-13-15-19(3)25(30)28-18-21-23(27(21,4)5)24(28)22(29)17-20(26(31)32-6)16-14-12-10-8-2/h7-8,19-21,23-24H,1-2,9-18H2,3-6H3/t19-,20+,21-,23-,24+/m0/s1
InChIKeyMBJMUBPLSQFFIW-BVETWUGGSA-N
MW445.64 g/mol
LogP5.35
Rot. Bonds15

About methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate

methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (PubChem CID 58311175) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
PubChem CID58311175
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Namemethyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C27H43NO4/c1-7-9-11-13-15-19(3)25(30)28-18-21-23(27(21,4)5)24(28)22(29)17-20(26(31)32-6)16-14-12-10-8-2/h7-8,19-21,23-24H,1-2,9-18H2,3-6H3/t19-,20+,21-,23-,24+/m0/s1
InChIKeyMBJMUBPLSQFFIW-BVETWUGGSA-N
XLogP5.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The IUPAC name of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (CID 58311175) is methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.
What is the SMILES notation for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The canonical SMILES for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is C=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](C)CCCCC=C)C2(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The InChIKey is MBJMUBPLSQFFIW-BVETWUGGSA-N. The full InChI is InChI=1S/C27H43NO4/c1-7-9-11-13-15-19(3)25(30)28-18-21-23(27(21,4)5)24(28)22(29)17-20(26(31)32-6)16-14-12-10-8-2/h7-8,19-21,23-24H,1-2,9-18H2,3-6H3/t19-,20+,21-,23-,24+/m0/s1.
What are the key properties of methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate has a molecular weight of 445.64 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 58311175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).