butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

C27H38N2O8 — CID 176760447

IUPACbutyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@]2(COCC(=O)OCC)C[C@@H]2N1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C27H38N2O8/c1-3-5-13-37-26(33)21-15-27(19-34-18-25(32)35-4-2)16-22(27)29(21)24(31)17-28-23(30)12-9-14-36-20-10-7-6-8-11-20/h6-8,10-11,21-22H,3-5,9,12-19H2,1-2H3,(H,28,30)/t21-,22-,27+/m0/s1
InChIKeyXNODXJBNSWOQPF-BCQCSXDESA-N
MW518.61 g/mol
LogP2.24
Rot. Bonds16

About butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 176760447) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebutyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID176760447
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Namebutyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@]2(COCC(=O)OCC)C[C@@H]2N1C(=O)CNC(=O)CCCOc1ccccc1
InChIInChI=1S/C27H38N2O8/c1-3-5-13-37-26(33)21-15-27(19-34-18-25(32)35-4-2)16-22(27)29(21)24(31)17-28-23(30)12-9-14-36-20-10-7-6-8-11-20/h6-8,10-11,21-22H,3-5,9,12-19H2,1-2H3,(H,28,30)/t21-,22-,27+/m0/s1
InChIKeyXNODXJBNSWOQPF-BCQCSXDESA-N
XLogP2.24
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926768
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962624
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197075
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
N-[(1S)-5-cyano-2,3-dihydro-1H-pyrrolizin-1-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175991610

Frequently Asked Questions

What is the IUPAC name of butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 176760447) is butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is CCCCOC(=O)[C@@H]1C[C@]2(COCC(=O)OCC)C[C@@H]2N1C(=O)CNC(=O)CCCOc1ccccc1.
What is the InChIKey of butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XNODXJBNSWOQPF-BCQCSXDESA-N. The full InChI is InChI=1S/C27H38N2O8/c1-3-5-13-37-26(33)21-15-27(19-34-18-25(32)35-4-2)16-22(27)29(21)24(31)17-28-23(30)12-9-14-36-20-10-7-6-8-11-20/h6-8,10-11,21-22H,3-5,9,12-19H2,1-2H3,(H,28,30)/t21-,22-,27+/m0/s1.
What are the key properties of butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 2.24, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,3S,5R)-5-[(2-ethoxy-2-oxoethoxy)methyl]-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 176760447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).