ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate

C32H42F4N2O5 — CID 163494697

IUPACethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/CCC[C@@H]1C[C@@H]1F)C(=O)c1cc(F)c(N2C[C@H]3C(F)(F)CC[C@@]3(NC(=O)OC(C)(C)C)C2)c(C)c1C
InChIInChI=1S/C32H42F4N2O5/c1-7-42-28(40)21(11-9-8-10-20-14-23(20)33)27(39)22-15-24(34)26(19(3)18(22)2)38-16-25-31(17-38,12-13-32(25,35)36)37-29(41)43-30(4,5)6/h11,15,20,23,25H,7-10,12-14,16-17H2,1-6H3,(H,37,41)/b21-11+/t20-,23+,25-,31-/m1/s1
InChIKeyCPROHBWUZXLLMD-AFUBHISISA-N
MW610.69 g/mol
LogP6.77
Rot. Bonds10

About ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate

ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate (PubChem CID 163494697) has the molecular formula C32H42F4N2O5 and a molecular weight of 610.69 g/mol. Its IUPAC name is ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate
PubChem CID163494697
Molecular FormulaC32H42F4N2O5
Molecular Weight610.69 g/mol
Exact Mass610.30
IUPAC Nameethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/CCC[C@@H]1C[C@@H]1F)C(=O)c1cc(F)c(N2C[C@H]3C(F)(F)CC[C@@]3(NC(=O)OC(C)(C)C)C2)c(C)c1C
InChIInChI=1S/C32H42F4N2O5/c1-7-42-28(40)21(11-9-8-10-20-14-23(20)33)27(39)22-15-24(34)26(19(3)18(22)2)38-16-25-31(17-38,12-13-32(25,35)36)37-29(41)43-30(4,5)6/h11,15,20,23,25H,7-10,12-14,16-17H2,1-6H3,(H,37,41)/b21-11+/t20-,23+,25-,31-/m1/s1
InChIKeyCPROHBWUZXLLMD-AFUBHISISA-N
XLogP6.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate?
The IUPAC name of ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate (CID 163494697) is ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate?
The canonical SMILES for ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate is CCOC(=O)/C(=C/CCC[C@@H]1C[C@@H]1F)C(=O)c1cc(F)c(N2C[C@H]3C(F)(F)CC[C@@]3(NC(=O)OC(C)(C)C)C2)c(C)c1C.
What is the InChIKey of ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate?
The InChIKey is CPROHBWUZXLLMD-AFUBHISISA-N. The full InChI is InChI=1S/C32H42F4N2O5/c1-7-42-28(40)21(11-9-8-10-20-14-23(20)33)27(39)22-15-24(34)26(19(3)18(22)2)38-16-25-31(17-38,12-13-32(25,35)36)37-29(41)43-30(4,5)6/h11,15,20,23,25H,7-10,12-14,16-17H2,1-6H3,(H,37,41)/b21-11+/t20-,23+,25-,31-/m1/s1.
What are the key properties of ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate?
ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate has a molecular weight of 610.69 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-fluoro-2,3-dimethylbenzoyl]-6-[(1R,2S)-2-fluorocyclopropyl]hex-2-enoate is sourced from PubChem (CID 163494697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).