ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate

C22H34N2O9 — CID 71122155

IUPACethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@H](OC(C)=O)[C@H]2[C@H](CC(=O)OC)[C@H]21
InChIInChI=1S/C22H34N2O9/c1-8-31-19(28)22(24-18(27)11(2)23-20(29)33-21(4,5)6)10-14(32-12(3)25)16-13(17(16)22)9-15(26)30-7/h11,13-14,16-17H,8-10H2,1-7H3,(H,23,29)(H,24,27)/t11-,13-,14-,16+,17+,22-/m0/s1
InChIKeyBPBBMZXPZIKNMN-PDQNEULJSA-N
MW470.52 g/mol
LogP1.08
Rot. Bonds8

About ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate

ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 71122155) has the molecular formula C22H34N2O9 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
PubChem CID71122155
Molecular FormulaC22H34N2O9
Molecular Weight470.52 g/mol
Exact Mass470.23
IUPAC Nameethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@H](OC(C)=O)[C@H]2[C@H](CC(=O)OC)[C@H]21
InChIInChI=1S/C22H34N2O9/c1-8-31-19(28)22(24-18(27)11(2)23-20(29)33-21(4,5)6)10-14(32-12(3)25)16-13(17(16)22)9-15(26)30-7/h11,13-14,16-17H,8-10H2,1-7H3,(H,23,29)(H,24,27)/t11-,13-,14-,16+,17+,22-/m0/s1
InChIKeyBPBBMZXPZIKNMN-PDQNEULJSA-N
XLogP1.08
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

methyl 2-[(1R,2R,4S,5S,6S)-2-acetyloxy-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-bicyclo[3.1.0]hexanyl]acetate
CID 67560890
6-O-ethenyl 2-O-ethyl (1R,2R,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 159918273
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225
ethyl (1R,2S,4S,5S,6R)-4-hydroxy-6-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate
CID 58403731
diethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 86691276
ethyl (1S,4S,5S,6R)-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
CID 58403732
diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850311
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712886
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712869
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate (CID 71122155) is ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate is CCOC(=O)[C@]1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C[C@H](OC(C)=O)[C@H]2[C@H](CC(=O)OC)[C@H]21.
What is the InChIKey of ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is BPBBMZXPZIKNMN-PDQNEULJSA-N. The full InChI is InChI=1S/C22H34N2O9/c1-8-31-19(28)22(24-18(27)11(2)23-20(29)33-21(4,5)6)10-14(32-12(3)25)16-13(17(16)22)9-15(26)30-7/h11,13-14,16-17H,8-10H2,1-7H3,(H,23,29)(H,24,27)/t11-,13-,14-,16+,17+,22-/m0/s1.
What are the key properties of ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate?
ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S,5S,6R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 71122155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).