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

C36H45NO7 — CID 118644057

IUPACmethyl (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
SMILESCOC(=O)/C(=C/CO[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45NO7/c1-26(43-25-29-17-19-30(40-5)20-18-29)31(23-27-13-9-7-10-14-27)33(24-28-15-11-8-12-16-28)42-22-21-32(34(38)41-6)37-35(39)44-36(2,3)4/h7-21,26,31,33H,22-25H2,1-6H3,(H,37,39)/b32-21-/t26-,31-,33+/m0/s1
InChIKeyLHFHFPGTQMILSC-YZHVHWGFSA-N
MW603.76 g/mol
LogP6.67
Rot. Bonds15

About 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

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 (PubChem CID 118644057) has the molecular formula C36H45NO7 and a molecular weight of 603.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118644057
Molecular FormulaC36H45NO7
Molecular Weight603.76 g/mol
Exact Mass603.32
IUPAC Namemethyl (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
SMILESCOC(=O)/C(=C/CO[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C36H45NO7/c1-26(43-25-29-17-19-30(40-5)20-18-29)31(23-27-13-9-7-10-14-27)33(24-28-15-11-8-12-16-28)42-22-21-32(34(38)41-6)37-35(39)44-36(2,3)4/h7-21,26,31,33H,22-25H2,1-6H3,(H,37,39)/b32-21-/t26-,31-,33+/m0/s1
InChIKeyLHFHFPGTQMILSC-YZHVHWGFSA-N
XLogP6.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundec-2-enoic acid
CID 118194682
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
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
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
CID 131734629
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
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
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C(=C/CO[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LHFHFPGTQMILSC-YZHVHWGFSA-N. The full InChI is InChI=1S/C36H45NO7/c1-26(43-25-29-17-19-30(40-5)20-18-29)31(23-27-13-9-7-10-14-27)33(24-28-15-11-8-12-16-28)42-22-21-32(34(38)41-6)37-35(39)44-36(2,3)4/h7-21,26,31,33H,22-25H2,1-6H3,(H,37,39)/b32-21-/t26-,31-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.76 g/mol, XLogP of 6.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118644057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).