methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

C35H63NO5Si2 — CID 59910577

IUPACmethyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-30-26-31(41-43(10,11)35(4,5)6)29(28(30)22-17-12-13-18-25-33(38)39-7)23-19-24-32(37)36-27-20-15-14-16-21-27/h14-16,20-21,28-31H,12-13,17-19,22-26H2,1-11H3,(H,36,37)/t28-,29-,30+,31?/m1/s1
InChIKeyQMMXFBBMGJDZKE-UXKMAMCMSA-N
MW634.06 g/mol
LogP9.73
Rot. Bonds16

About methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (PubChem CID 59910577) has the molecular formula C35H63NO5Si2 and a molecular weight of 634.06 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
PubChem CID59910577
Molecular FormulaC35H63NO5Si2
Molecular Weight634.06 g/mol
Exact Mass633.42
IUPAC Namemethyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-30-26-31(41-43(10,11)35(4,5)6)29(28(30)22-17-12-13-18-25-33(38)39-7)23-19-24-32(37)36-27-20-15-14-16-21-27/h14-16,20-21,28-31H,12-13,17-19,22-26H2,1-11H3,(H,36,37)/t28-,29-,30+,31?/m1/s1
InChIKeyQMMXFBBMGJDZKE-UXKMAMCMSA-N
XLogP9.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
CID 59910557
methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 12016389
methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
CID 90440754
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
CID 59075699
7,7-dimethyl-N-phenyloctanamide
CID 68837139
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
6-[dihydroxy(methyl)silyl]-N-phenylhexanamide
CID 11565230
bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
CID 66574923
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (CID 59910577) is methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC(=O)Nc1ccccc1.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The InChIKey is QMMXFBBMGJDZKE-UXKMAMCMSA-N. The full InChI is InChI=1S/C35H63NO5Si2/c1-34(2,3)42(8,9)40-30-26-31(41-43(10,11)35(4,5)6)29(28(30)22-17-12-13-18-25-33(38)39-7)23-19-24-32(37)36-27-20-15-14-16-21-27/h14-16,20-21,28-31H,12-13,17-19,22-26H2,1-11H3,(H,36,37)/t28-,29-,30+,31?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate has a molecular weight of 634.06 g/mol, XLogP of 9.73, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is sourced from PubChem (CID 59910577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).