benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene

C65H81F2NO10 — CID 159081457

IUPACbenzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene
SMILESC=C[C@H](Cc1ccc(F)cc1)[C@@H](OCC1CC1)[C@H](C)OCc1ccc(OC)cc1.COc1ccc(CO[C@@H](C)[C@H](OCC2CC2)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C40H50FNO7.C25H31FO3/c1-28(46-25-32-18-22-35(45-5)23-19-32)37(47-26-31-14-15-31)33(24-29-16-20-34(41)21-17-29)12-9-13-36(42-39(44)49-40(2,3)4)38(43)48-27-30-10-7-6-8-11-30;1-4-22(15-19-7-11-23(26)12-8-19)25(29-17-20-5-6-20)18(2)28-16-21-9-13-24(27-3)14-10-21/h6-8,10-11,13,16-23,28,31,33,37H,9,12,14-15,24-27H2,1-5H3,(H,42,44);4,7-14,18,20,22,25H,1,5-6,15-17H2,2-3H3/b36-13-;/t28-,33+,37-;18-,22+,25-/m00/s1
InChIKeyKAXIORCQRIPZGR-OEGGMHQNSA-N
MW1074.36 g/mol
LogP13.91
Rot. Bonds30

About benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene

benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene (PubChem CID 159081457) has the molecular formula C65H81F2NO10 and a molecular weight of 1074.36 g/mol. Its IUPAC name is benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene.

Molecular Properties

Compound Namebenzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene
PubChem CID159081457
Molecular FormulaC65H81F2NO10
Molecular Weight1074.36 g/mol
Exact Mass1073.58
IUPAC Namebenzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene
SMILESC=C[C@H](Cc1ccc(F)cc1)[C@@H](OCC1CC1)[C@H](C)OCc1ccc(OC)cc1.COc1ccc(CO[C@@H](C)[C@H](OCC2CC2)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C40H50FNO7.C25H31FO3/c1-28(46-25-32-18-22-35(45-5)23-19-32)37(47-26-31-14-15-31)33(24-29-16-20-34(41)21-17-29)12-9-13-36(42-39(44)49-40(2,3)4)38(43)48-27-30-10-7-6-8-11-30;1-4-22(15-19-7-11-23(26)12-8-19)25(29-17-20-5-6-20)18(2)28-16-21-9-13-24(27-3)14-10-21/h6-8,10-11,13,16-23,28,31,33,37H,9,12,14-15,24-27H2,1-5H3,(H,42,44);4,7-14,18,20,22,25H,1,5-6,15-17H2,2-3H3/b36-13-;/t28-,33+,37-;18-,22+,25-/m00/s1
InChIKeyKAXIORCQRIPZGR-OEGGMHQNSA-N
XLogP13.91
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.36
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene with MolForge

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Related Compounds

benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157326980
benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
CID 145114963
methyl (Z)-4-[(2R,3S,4S)-3-benzyl-4-[(4-methoxyphenyl)methoxy]-1-phenylpentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 118644057
tert-butyl N-[(Z,7R,8S)-7-benzyl-2-oxo-8-propan-2-yldodec-3-en-3-yl]carbamate;[(2S,3S)-2-ethenyl-3-propan-2-ylheptyl]benzene;methyl (E)-3-bromo-2-methylprop-2-enoate
CID 159716353
3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121455446
(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid
CID 118194682
benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177388301
benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121460479
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 134243279

Frequently Asked Questions

What is the IUPAC name of benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene?
The IUPAC name of benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene (CID 159081457) is benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene.
What is the SMILES notation for benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene?
The canonical SMILES for benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene is C=C[C@H](Cc1ccc(F)cc1)[C@@H](OCC1CC1)[C@H](C)OCc1ccc(OC)cc1.COc1ccc(CO[C@@H](C)[C@H](OCC2CC2)[C@H](CC/C=C(\NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene?
The InChIKey is KAXIORCQRIPZGR-OEGGMHQNSA-N. The full InChI is InChI=1S/C40H50FNO7.C25H31FO3/c1-28(46-25-32-18-22-35(45-5)23-19-32)37(47-26-31-14-15-31)33(24-29-16-20-34(41)21-17-29)12-9-13-36(42-39(44)49-40(2,3)4)38(43)48-27-30-10-7-6-8-11-30;1-4-22(15-19-7-11-23(26)12-8-19)25(29-17-20-5-6-20)18(2)28-16-21-9-13-24(27-3)14-10-21/h6-8,10-11,13,16-23,28,31,33,37H,9,12,14-15,24-27H2,1-5H3,(H,42,44);4,7-14,18,20,22,25H,1,5-6,15-17H2,2-3H3/b36-13-;/t28-,33+,37-;18-,22+,25-/m00/s1.
What are the key properties of benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene?
benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene has a molecular weight of 1074.36 g/mol, XLogP of 13.91, 30 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene is sourced from PubChem (CID 159081457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).