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

C25H39NO4 — CID 58311214

IUPACmethyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)CCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-7-9-11-12-14-18(24(29)30-6)15-20(27)22-21-19(25(21,4)5)16-26(22)23(28)17(3)13-10-8-2/h7-8,17-19,21-22H,1-2,9-16H2,3-6H3/t17-,18+,19?,21?,22+/m0/s1
InChIKeyNLBNMLIQNRUDBQ-WGGGUUHVSA-N
MW417.59 g/mol
LogP4.57
Rot. Bonds13

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

methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (PubChem CID 58311214) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
PubChem CID58311214
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Namemethyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)CCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C25H39NO4/c1-7-9-11-12-14-18(24(29)30-6)15-20(27)22-21-19(25(21,4)5)16-26(22)23(28)17(3)13-10-8-2/h7-8,17-19,21-22H,1-2,9-16H2,3-6H3/t17-,18+,19?,21?,22+/m0/s1
InChIKeyNLBNMLIQNRUDBQ-WGGGUUHVSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.57
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-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-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-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The IUPAC name of methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate (CID 58311214) is methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate.
What is the SMILES notation for methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The canonical SMILES for methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is C=CCCCC[C@H](CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](C)CCC=C)C2(C)C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
The InChIKey is NLBNMLIQNRUDBQ-WGGGUUHVSA-N. The full InChI is InChI=1S/C25H39NO4/c1-7-9-11-12-14-18(24(29)30-6)15-20(27)22-21-19(25(21,4)5)16-26(22)23(28)17(3)13-10-8-2/h7-8,17-19,21-22H,1-2,9-16H2,3-6H3/t17-,18+,19?,21?,22+/m0/s1.
What are the key properties of methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate?
methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate has a molecular weight of 417.59 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[(2S)-6,6-dimethyl-3-[(2S)-2-methylhex-5-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 58311214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).