tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate

C32H47NO6 — CID 70584821

IUPACtert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
SMILESCCCCCC(O)CO[C@H]1[C@H](N(C)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C32H47NO6/c1-6-7-10-19-26(34)23-38-30-28(37-22-25-17-13-9-14-18-25)20-27(36-21-24-15-11-8-12-16-24)29(30)33(5)31(35)39-32(2,3)4/h8-9,11-18,26-30,34H,6-7,10,19-23H2,1-5H3/t26?,27-,28+,29+,30+/m0/s1
InChIKeyCJLKGIMAEOVPQB-ULRKZYNGSA-N
MW541.73 g/mol
LogP6.12
Rot. Bonds14

About tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate

tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate (PubChem CID 70584821) has the molecular formula C32H47NO6 and a molecular weight of 541.73 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
PubChem CID70584821
Molecular FormulaC32H47NO6
Molecular Weight541.73 g/mol
Exact Mass541.34
IUPAC Nametert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
SMILESCCCCCC(O)CO[C@H]1[C@H](N(C)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C32H47NO6/c1-6-7-10-19-26(34)23-38-30-28(37-22-25-17-13-9-14-18-25)20-27(36-21-24-15-11-8-12-16-24)29(30)33(5)31(35)39-32(2,3)4/h8-9,11-18,26-30,34H,6-7,10,19-23H2,1-5H3/t26?,27-,28+,29+,30+/m0/s1
InChIKeyCJLKGIMAEOVPQB-ULRKZYNGSA-N
XLogP6.12
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate with MolForge

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Related Compounds

1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
CID 70583260
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
benzyl 2-hydroxydodecyl carbonate
CID 139815173
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
tert-butyl N-methyl-N-[(1S,2R,4S)-1-octoxy-2,4-bis(phenylmethoxy)cyclopentyl]carbamate
CID 57054078
3-hydroxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]tetradecanamide
CID 15023728
7-[3,5-bis(phenylmethoxy)-2-[(2R)-2-phenylmethoxyheptoxy]cyclopentyl]hept-6-enoic acid
CID 70531560
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate (CID 70584821) is tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate is CCCCCC(O)CO[C@H]1[C@H](N(C)C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate?
The InChIKey is CJLKGIMAEOVPQB-ULRKZYNGSA-N. The full InChI is InChI=1S/C32H47NO6/c1-6-7-10-19-26(34)23-38-30-28(37-22-25-17-13-9-14-18-25)20-27(36-21-24-15-11-8-12-16-24)29(30)33(5)31(35)39-32(2,3)4/h8-9,11-18,26-30,34H,6-7,10,19-23H2,1-5H3/t26?,27-,28+,29+,30+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate?
tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate has a molecular weight of 541.73 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 70584821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).