trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

C28H42F2N2O7 — CID 161009685

IUPACtrans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCC(F)(F)C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H42F2N2O7/c1-7-10-12-28(29,30)15-18-14-27(18,24(36)38-9-3)16-22(34)21-13-19(33)17-32(21)23(35)20(11-8-2)31-25(37)39-26(4,5)6/h7-8,18-21,33H,1-2,9-17H2,3-6H3,(H,31,37)/t18-,19+,20-,21-,27+/m0/s1
InChIKeyLFFWGQAJLXQUGW-OFJWLGTLSA-N
MW556.65 g/mol
LogP3.94
Rot. Bonds14

About trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 161009685) has the molecular formula C28H42F2N2O7 and a molecular weight of 556.65 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID161009685
Molecular FormulaC28H42F2N2O7
Molecular Weight556.65 g/mol
Exact Mass556.30
IUPAC Nametrans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCC(F)(F)C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H42F2N2O7/c1-7-10-12-28(29,30)15-18-14-27(18,24(36)38-9-3)16-22(34)21-13-19(33)17-32(21)23(35)20(11-8-2)31-25(37)39-26(4,5)6/h7-8,18-21,33H,1-2,9-17H2,3-6H3,(H,31,37)/t18-,19+,20-,21-,27+/m0/s1
InChIKeyLFFWGQAJLXQUGW-OFJWLGTLSA-N
XLogP3.94
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 161009685) is trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCC(F)(F)C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is LFFWGQAJLXQUGW-OFJWLGTLSA-N. The full InChI is InChI=1S/C28H42F2N2O7/c1-7-10-12-28(29,30)15-18-14-27(18,24(36)38-9-3)16-22(34)21-13-19(33)17-32(21)23(35)20(11-8-2)31-25(37)39-26(4,5)6/h7-8,18-21,33H,1-2,9-17H2,3-6H3,(H,31,37)/t18-,19+,20-,21-,27+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 3.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-(2,2-difluorohex-5-enyl)-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 161009685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).