[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H38F3NO5 — CID 10393941

IUPAC[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(/C=C/c1ccccc1)C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H38F3NO5/c1-25(21-22-26-15-9-6-10-16-26)23-30(29(24-27-17-11-7-12-18-27)39-32(41)44-33(2,3)4)43-31(40)34(42-5,35(36,37)38)28-19-13-8-14-20-28/h6-22,29-30H,1,23-24H2,2-5H3,(H,39,41)/b22-21+/t29-,30-,34+/m0/s1
InChIKeyVGNPMXCVLOZTNZ-LMLIGEPRSA-N
MW609.69 g/mol
LogP7.80
Rot. Bonds12

About [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10393941) has the molecular formula C35H38F3NO5 and a molecular weight of 609.69 g/mol. Its IUPAC name is [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10393941
Molecular FormulaC35H38F3NO5
Molecular Weight609.69 g/mol
Exact Mass609.27
IUPAC Name[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C(/C=C/c1ccccc1)C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H38F3NO5/c1-25(21-22-26-15-9-6-10-16-26)23-30(29(24-27-17-11-7-12-18-27)39-32(41)44-33(2,3)4)43-31(40)34(42-5,35(36,37)38)28-19-13-8-14-20-28/h6-22,29-30H,1,23-24H2,2-5H3,(H,39,41)/b22-21+/t29-,30-,34+/m0/s1
InChIKeyVGNPMXCVLOZTNZ-LMLIGEPRSA-N
XLogP7.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23789359
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10721750
methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 57068052

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10393941) is [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C(/C=C/c1ccccc1)C[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VGNPMXCVLOZTNZ-LMLIGEPRSA-N. The full InChI is InChI=1S/C35H38F3NO5/c1-25(21-22-26-15-9-6-10-16-26)23-30(29(24-27-17-11-7-12-18-27)39-32(41)44-33(2,3)4)43-31(40)34(42-5,35(36,37)38)28-19-13-8-14-20-28/h6-22,29-30H,1,23-24H2,2-5H3,(H,39,41)/b22-21+/t29-,30-,34+/m0/s1.
What are the key properties of [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 609.69 g/mol, XLogP of 7.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10393941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).