benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H49NO7 — CID 121460479

IUPACbenzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(CO[C@@H](C)[C@@H](/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)CCC(C)C)cc1
InChIInChI=1S/C34H49NO7/c1-25(2)15-18-29(26(3)40-22-28-16-19-30(38-7)20-17-28)14-11-21-39-24-31(35-33(37)42-34(4,5)6)32(36)41-23-27-12-9-8-10-13-27/h8-14,16-17,19-20,25-26,29,31H,15,18,21-24H2,1-7H3,(H,35,37)/b14-11+/t26-,29-,31-/m0/s1
InChIKeyYAUMHYPNPSYQGI-GAPNJZOBSA-N
MW583.77 g/mol
LogP6.86
Rot. Bonds17

About benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121460479) has the molecular formula C34H49NO7 and a molecular weight of 583.77 g/mol. Its IUPAC name is benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121460479
Molecular FormulaC34H49NO7
Molecular Weight583.77 g/mol
Exact Mass583.35
IUPAC Namebenzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(CO[C@@H](C)[C@@H](/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)CCC(C)C)cc1
InChIInChI=1S/C34H49NO7/c1-25(2)15-18-29(26(3)40-22-28-16-19-30(38-7)20-17-28)14-11-21-39-24-31(35-33(37)42-34(4,5)6)32(36)41-23-27-12-9-8-10-13-27/h8-14,16-17,19-20,25-26,29,31H,15,18,21-24H2,1-7H3,(H,35,37)/b14-11+/t26-,29-,31-/m0/s1
InChIKeyYAUMHYPNPSYQGI-GAPNJZOBSA-N
XLogP6.86
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121455470
benzyl (2S,6S,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-10-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-propoxyundecanoate
CID 131734629
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 15003890
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 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) is benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(CO[C@@H](C)[C@@H](/C=C/COC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)CCC(C)C)cc1.
What is the InChIKey of benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YAUMHYPNPSYQGI-GAPNJZOBSA-N. The full InChI is InChI=1S/C34H49NO7/c1-25(2)15-18-29(26(3)40-22-28-16-19-30(38-7)20-17-28)14-11-21-39-24-31(35-33(37)42-34(4,5)6)32(36)41-23-27-12-9-8-10-13-27/h8-14,16-17,19-20,25-26,29,31H,15,18,21-24H2,1-7H3,(H,35,37)/b14-11+/t26-,29-,31-/m0/s1.
What are the key properties of benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 583.77 g/mol, XLogP of 6.86, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(E,4R)-4-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-7-methyloct-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121460479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).