benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate

C49H70N4O7Si2 — CID 131744483

IUPACbenzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate
SMILESCc1cccc(N[C@H]2[C@H](NC(=O)OCc3ccccc3)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C49H70N4O7Si2/c1-35-24-23-27-38(32-35)50-41-42(51-44(55)58-33-37-25-17-14-18-26-37)49(52-43(54)53(10)11,36(2)60-61(12,13)45(3,4)5)47(9,56)48(41,57)34-59-62(46(6,7)8,39-28-19-15-20-29-39)40-30-21-16-22-31-40/h14-32,36,41-42,50,56-57H,33-34H2,1-13H3,(H,51,55)(H,52,54)/t36-,41-,42-,47-,48+,49-/m0/s1
InChIKeyXVRQVKDTPJLMGS-FGJFAYKXSA-N
MW883.29 g/mol
LogP7.56
Rot. Bonds14

About benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate

benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate (PubChem CID 131744483) has the molecular formula C49H70N4O7Si2 and a molecular weight of 883.29 g/mol. Its IUPAC name is benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate
PubChem CID131744483
Molecular FormulaC49H70N4O7Si2
Molecular Weight883.29 g/mol
Exact Mass882.48
IUPAC Namebenzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate
SMILESCc1cccc(N[C@H]2[C@H](NC(=O)OCc3ccccc3)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C49H70N4O7Si2/c1-35-24-23-27-38(32-35)50-41-42(51-44(55)58-33-37-25-17-14-18-26-37)49(52-43(54)53(10)11,36(2)60-61(12,13)45(3,4)5)47(9,56)48(41,57)34-59-62(46(6,7)8,39-28-19-15-20-29-39)40-30-21-16-22-31-40/h14-32,36,41-42,50,56-57H,33-34H2,1-13H3,(H,51,55)(H,52,54)/t36-,41-,42-,47-,48+,49-/m0/s1
InChIKeyXVRQVKDTPJLMGS-FGJFAYKXSA-N
XLogP7.56
TPSA141.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.29
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate with MolForge

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Related Compounds

[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate
CID 71515056
Benzyl ((1S,2R,3R,4S,5S)-5-((3-acetylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 102526942
benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-(dimethylcarbamoylamino)-3,4-dihydroxy-2-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-methylcyclopentyl]carbamate
CID 102526943
benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate
CID 160477968
[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamic acid
CID 173609030
[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamic acid
CID 173642257
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 71514630
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate
CID 71514852
(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol
CID 71515055
(1R,2S,3S,4S,5R)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-5-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-4-(phenylmethoxymethyl)-3-N-(3-prop-1-en-2-ylphenyl)cyclopentane-1,3-diamine
CID 71515248
N-[(1S,2S,3R,4R,5S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-4-isocyanato-3-methyl-3-phenylmethoxy-4-[(1S)-1-phenylmethoxyethyl]-2-(phenylmethoxymethyl)cyclopentyl]-3-prop-1-en-2-ylaniline
CID 71515249
3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea
CID 71515250

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate (CID 131744483) is benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate is Cc1cccc(N[C@H]2[C@H](NC(=O)OCc3ccccc3)[C@@](NC(=O)N(C)C)([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate?
The InChIKey is XVRQVKDTPJLMGS-FGJFAYKXSA-N. The full InChI is InChI=1S/C49H70N4O7Si2/c1-35-24-23-27-38(32-35)50-41-42(51-44(55)58-33-37-25-17-14-18-26-37)49(52-43(54)53(10)11,36(2)60-61(12,13)45(3,4)5)47(9,56)48(41,57)34-59-62(46(6,7)8,39-28-19-15-20-29-39)40-30-21-16-22-31-40/h14-32,36,41-42,50,56-57H,33-34H2,1-13H3,(H,51,55)(H,52,54)/t36-,41-,42-,47-,48+,49-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate?
benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate has a molecular weight of 883.29 g/mol, XLogP of 7.56, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamate is sourced from PubChem (CID 131744483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).