benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate

C42H57NO6Si — CID 139262776

IUPACbenzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
SMILESCOCOCCCC(=O)/C=C/C[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H57NO6Si/c1-34(27-31-49-50(41(2,3)4,37-22-11-7-12-23-37)38-24-13-8-14-25-38)39-26-16-29-42(39,28-15-20-36(44)21-17-30-47-33-46-5)43-40(45)48-32-35-18-9-6-10-19-35/h6-15,18-20,22-25,34,39H,16-17,21,26-33H2,1-5H3,(H,43,45)/b20-15+/t34-,39+,42+/m0/s1
InChIKeyXSEKLBCAWBUFJL-ILMUOGIWSA-N
MW700.01 g/mol
LogP7.97
Rot. Bonds19

About benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate

benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate (PubChem CID 139262776) has the molecular formula C42H57NO6Si and a molecular weight of 700.01 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
PubChem CID139262776
Molecular FormulaC42H57NO6Si
Molecular Weight700.01 g/mol
Exact Mass699.40
IUPAC Namebenzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate
SMILESCOCOCCCC(=O)/C=C/C[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C42H57NO6Si/c1-34(27-31-49-50(41(2,3)4,37-22-11-7-12-23-37)38-24-13-8-14-25-38)39-26-16-29-42(39,28-15-20-36(44)21-17-30-47-33-46-5)43-40(45)48-32-35-18-9-6-10-19-35/h6-15,18-20,22-25,34,39H,16-17,21,26-33H2,1-5H3,(H,43,45)/b20-15+/t34-,39+,42+/m0/s1
InChIKeyXSEKLBCAWBUFJL-ILMUOGIWSA-N
XLogP7.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.01
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
CID 177462736
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-pent-4-enylcyclopentyl]carbamate
CID 11671194
[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
CID 10370431
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
(1R,4R,7aR)-1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7a-methyl-1,2,4,5,6,7-hexahydroinden-4-ol
CID 10322138
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861
benzyl (E)-3-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[2.2.2]octanyl]prop-2-enoate
CID 142527042
(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 11700328
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791
benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate
CID 11422459

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate (CID 139262776) is benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate is COCOCCCC(=O)/C=C/C[C@@]1(NC(=O)OCc2ccccc2)CCC[C@@H]1[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate?
The InChIKey is XSEKLBCAWBUFJL-ILMUOGIWSA-N. The full InChI is InChI=1S/C42H57NO6Si/c1-34(27-31-49-50(41(2,3)4,37-22-11-7-12-23-37)38-24-13-8-14-25-38)39-26-16-29-42(39,28-15-20-36(44)21-17-30-47-33-46-5)43-40(45)48-32-35-18-9-6-10-19-35/h6-15,18-20,22-25,34,39H,16-17,21,26-33H2,1-5H3,(H,43,45)/b20-15+/t34-,39+,42+/m0/s1.
What are the key properties of benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate?
benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate has a molecular weight of 700.01 g/mol, XLogP of 7.97, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-1-[(E)-7-(methoxymethoxy)-4-oxohept-2-enyl]cyclopentyl]carbamate is sourced from PubChem (CID 139262776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).