2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)

C106H125N5O19 — CID 91100392

IUPAC2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)
SMILESCC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCN.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1
InChIInChI=1S/2C38H44N2O7.C30H37NO5/c2*1-29-35(43-23-22-39-38(41)40-46-27-33-20-12-5-13-21-33)37(45-26-32-18-10-4-11-19-32)36(47-29)34(44-25-31-16-8-3-9-17-31)28-42-24-30-14-6-2-7-15-30;1-23-28(33-18-17-31)30(35-21-26-15-9-4-10-16-26)29(36-23)27(34-20-25-13-7-3-8-14-25)22-32-19-24-11-5-2-6-12-24/h2*2-21,29,34-37H,22-28H2,1H3,(H2,39,40,41);2-16,23,27-30H,17-22,31H2,1H3/t2*29?,34-,35+,36+,37-;23?,27-,28+,29+,30-/m111/s1
InChIKeyDKTNPTXVWJDDMM-HCAMGXBSSA-N
MW1773.18 g/mol
LogP16.46
Rot. Bonds50

About 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)

2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) (PubChem CID 91100392) has the molecular formula C106H125N5O19 and a molecular weight of 1773.18 g/mol. Its IUPAC name is 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea).

Molecular Properties

Compound Name2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)
PubChem CID91100392
Molecular FormulaC106H125N5O19
Molecular Weight1773.18 g/mol
Exact Mass1771.90
IUPAC Name2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)
SMILESCC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCN.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1
InChIInChI=1S/2C38H44N2O7.C30H37NO5/c2*1-29-35(43-23-22-39-38(41)40-46-27-33-20-12-5-13-21-33)37(45-26-32-18-10-4-11-19-32)36(47-29)34(44-25-31-16-8-3-9-17-31)28-42-24-30-14-6-2-7-15-30;1-23-28(33-18-17-31)30(35-21-26-15-9-4-10-16-26)29(36-23)27(34-20-25-13-7-3-8-14-25)22-32-19-24-11-5-2-6-12-24/h2*2-21,29,34-37H,22-28H2,1H3,(H2,39,40,41);2-16,23,27-30H,17-22,31H2,1H3/t2*29?,34-,35+,36+,37-;23?,27-,28+,29+,30-/m111/s1
InChIKeyDKTNPTXVWJDDMM-HCAMGXBSSA-N
XLogP16.46
TPSA265.19 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.18
LogP ≤ 516.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) with MolForge

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Related Compounds

1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
CID 58595005
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574
diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
CID 102088502
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate
CID 15946692
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2S,3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-phenylmethoxy-2-phenylselanyloxolan-3-yl] (2E)-2-(diphenylhydrazinylidene)acetate
CID 177391011
1-[(1S,2R)-2-methylcyclopropyl]-3-(2-phenylmethoxyethyl)urea
CID 96831919

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)?
The IUPAC name of 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) (CID 91100392) is 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea).
What is the SMILES notation for 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)?
The canonical SMILES for 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) is CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCN.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1.CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1.
What is the InChIKey of 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)?
The InChIKey is DKTNPTXVWJDDMM-HCAMGXBSSA-N. The full InChI is InChI=1S/2C38H44N2O7.C30H37NO5/c2*1-29-35(43-23-22-39-38(41)40-46-27-33-20-12-5-13-21-33)37(45-26-32-18-10-4-11-19-32)36(47-29)34(44-25-31-16-8-3-9-17-31)28-42-24-30-14-6-2-7-15-30;1-23-28(33-18-17-31)30(35-21-26-15-9-4-10-16-26)29(36-23)27(34-20-25-13-7-3-8-14-25)22-32-19-24-11-5-2-6-12-24/h2*2-21,29,34-37H,22-28H2,1H3,(H2,39,40,41);2-16,23,27-30H,17-22,31H2,1H3/t2*29?,34-,35+,36+,37-;23?,27-,28+,29+,30-/m111/s1.
What are the key properties of 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea)?
2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) has a molecular weight of 1773.18 g/mol, XLogP of 16.46, 50 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethanamine;bis(1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea) is sourced from PubChem (CID 91100392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).