benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate

C29H47NO5Si — CID 11352869

IUPACbenzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate
SMILESCC(C)[C@@H]([C@H](O)CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H47NO5Si/c1-20(2)25(30(6)26(33)34-19-21-13-11-10-12-14-21)23(31)17-24(32)29(35-36(7,8)9)18-22-15-16-28(29,5)27(22,3)4/h10-14,20,22-23,25,31H,15-19H2,1-9H3/t22-,23-,25+,28-,29+/m1/s1
InChIKeyWXFREVRZMPDTSA-QENIFHOFSA-N
MW517.78 g/mol
LogP6.04
Rot. Bonds10

About benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate

benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate (PubChem CID 11352869) has the molecular formula C29H47NO5Si and a molecular weight of 517.78 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate
PubChem CID11352869
Molecular FormulaC29H47NO5Si
Molecular Weight517.78 g/mol
Exact Mass517.32
IUPAC Namebenzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate
SMILESCC(C)[C@@H]([C@H](O)CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H47NO5Si/c1-20(2)25(30(6)26(33)34-19-21-13-11-10-12-14-21)23(31)17-24(32)29(35-36(7,8)9)18-22-15-16-28(29,5)27(22,3)4/h10-14,20,22-23,25,31H,15-19H2,1-9H3/t22-,23-,25+,28-,29+/m1/s1
InChIKeyWXFREVRZMPDTSA-QENIFHOFSA-N
XLogP6.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S,3R)-3-hydroxy-5-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-oxo-1-phenylpentan-2-yl]-N,3-dimethyl-2-phenylmethoxybutanamide
CID 11295801
[(2S,3R)-3-phenyloxiran-2-yl]-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]methanone
CID 10547315
(3R,4R)-4-(dibenzylamino)-3-hydroxy-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-5-phenylpentan-1-one
CID 11800246
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
1-[cyclopropyl(phenylmethoxycarbonyl)amino]-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563637
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
CID 163373377

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate (CID 11352869) is benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate is CC(C)[C@@H]([C@H](O)CC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate?
The InChIKey is WXFREVRZMPDTSA-QENIFHOFSA-N. The full InChI is InChI=1S/C29H47NO5Si/c1-20(2)25(30(6)26(33)34-19-21-13-11-10-12-14-21)23(31)17-24(32)29(35-36(7,8)9)18-22-15-16-28(29,5)27(22,3)4/h10-14,20,22-23,25,31H,15-19H2,1-9H3/t22-,23-,25+,28-,29+/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate?
benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate has a molecular weight of 517.78 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-4-hydroxy-2-methyl-6-oxo-6-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]hexan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 11352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).