N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide

C77H101F3N2O10 — CID 137439917

IUPACN-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
SMILESCCCCCCCCCCCCCCC(OCc1ccccc1)C(OCc1ccccc1)C(CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C77H101F3N2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-68(86-54-62-40-25-18-26-41-62)71(87-55-63-42-27-19-28-43-63)67(82-70(83)51-36-15-12-13-16-37-52-81-76(84)77(78,79)80)59-91-75-74(90-58-66-48-33-22-34-49-66)73(89-57-65-46-31-21-32-47-65)72(88-56-64-44-29-20-30-45-64)69(92-75)60-85-53-61-38-23-17-24-39-61/h17-34,38-49,67-69,71-75H,2-16,35-37,50-60H2,1H3,(H,81,84)(H,82,83)/t67?,68?,69?,71?,72-,73-,74+,75-/m0/s1
InChIKeyNAXQMBAEVZHHCZ-ZATOXUDGSA-N
MW1271.65 g/mol
LogP16.86
Rot. Bonds47

About N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide

N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide (PubChem CID 137439917) has the molecular formula C77H101F3N2O10 and a molecular weight of 1271.65 g/mol. Its IUPAC name is N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide.

Molecular Properties

Compound NameN-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
PubChem CID137439917
Molecular FormulaC77H101F3N2O10
Molecular Weight1271.65 g/mol
Exact Mass1270.74
IUPAC NameN-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
SMILESCCCCCCCCCCCCCCC(OCc1ccccc1)C(OCc1ccccc1)C(CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C77H101F3N2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-68(86-54-62-40-25-18-26-41-62)71(87-55-63-42-27-19-28-43-63)67(82-70(83)51-36-15-12-13-16-37-52-81-76(84)77(78,79)80)59-91-75-74(90-58-66-48-33-22-34-49-66)73(89-57-65-46-31-21-32-47-65)72(88-56-64-44-29-20-30-45-64)69(92-75)60-85-53-61-38-23-17-24-39-61/h17-34,38-49,67-69,71-75H,2-16,35-37,50-60H2,1H3,(H,81,84)(H,82,83)/t67?,68?,69?,71?,72-,73-,74+,75-/m0/s1
InChIKeyNAXQMBAEVZHHCZ-ZATOXUDGSA-N
XLogP16.86
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.65
LogP ≤ 516.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The IUPAC name of N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide (CID 137439917) is N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide.
What is the SMILES notation for N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The canonical SMILES for N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide is CCCCCCCCCCCCCCC(OCc1ccccc1)C(OCc1ccccc1)C(CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The InChIKey is NAXQMBAEVZHHCZ-ZATOXUDGSA-N. The full InChI is InChI=1S/C77H101F3N2O10/c1-2-3-4-5-6-7-8-9-10-11-14-35-50-68(86-54-62-40-25-18-26-41-62)71(87-55-63-42-27-19-28-43-63)67(82-70(83)51-36-15-12-13-16-37-52-81-76(84)77(78,79)80)59-91-75-74(90-58-66-48-33-22-34-49-66)73(89-57-65-46-31-21-32-47-65)72(88-56-64-44-29-20-30-45-64)69(92-75)60-85-53-61-38-23-17-24-39-61/h17-34,38-49,67-69,71-75H,2-16,35-37,50-60H2,1H3,(H,81,84)(H,82,83)/t67?,68?,69?,71?,72-,73-,74+,75-/m0/s1.
What are the key properties of N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide has a molecular weight of 1271.65 g/mol, XLogP of 16.86, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide is sourced from PubChem (CID 137439917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).