benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C34H54N2O6Si — CID 138977333

IUPACbenzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H54N2O6Si/c1-7-8-9-10-11-12-19-24-31(42-43(5,6)34(2,3)4)30(25-37)36(33(39)41-27-29-22-17-14-18-23-29)35-32(38)40-26-28-20-15-13-16-21-28/h13-18,20-23,30-31,37H,7-12,19,24-27H2,1-6H3,(H,35,38)/t30-,31+/m1/s1
InChIKeyLOOIQEVIBAJNEX-JSOSNVBQSA-N
MW614.90 g/mol
LogP8.36
Rot. Bonds17

About benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 138977333) has the molecular formula C34H54N2O6Si and a molecular weight of 614.90 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID138977333
Molecular FormulaC34H54N2O6Si
Molecular Weight614.90 g/mol
Exact Mass614.38
IUPAC Namebenzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H54N2O6Si/c1-7-8-9-10-11-12-19-24-31(42-43(5,6)34(2,3)4)30(25-37)36(33(39)41-27-29-22-17-14-18-23-29)35-32(38)40-26-28-20-15-13-16-21-28/h13-18,20-23,30-31,37H,7-12,19,24-27H2,1-6H3,(H,35,38)/t30-,31+/m1/s1
InChIKeyLOOIQEVIBAJNEX-JSOSNVBQSA-N
XLogP8.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.90
LogP ≤ 58.36
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135014421
benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135024237
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate
CID 138981421
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230944
benzyl N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230942
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
(2S,3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-amine
CID 46237115
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 138977333) is benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is LOOIQEVIBAJNEX-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H54N2O6Si/c1-7-8-9-10-11-12-19-24-31(42-43(5,6)34(2,3)4)30(25-37)36(33(39)41-27-29-22-17-14-18-23-29)35-32(38)40-26-28-20-15-13-16-21-28/h13-18,20-23,30-31,37H,7-12,19,24-27H2,1-6H3,(H,35,38)/t30-,31+/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 614.90 g/mol, XLogP of 8.36, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 138977333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).