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

C65H77F3N2O10 — CID 149276151

IUPACN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C65H77F3N2O10/c1-2-56(74-42-50-29-15-8-16-30-50)59(75-43-51-31-17-9-18-32-51)55(70-58(71)39-25-5-3-4-6-26-40-69-64(72)65(66,67)68)47-79-63-62(78-46-54-37-23-12-24-38-54)61(77-45-53-35-21-11-22-36-53)60(76-44-52-33-19-10-20-34-52)57(80-63)48-73-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63H,2-6,25-26,39-48H2,1H3,(H,69,72)(H,70,71)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1
InChIKeyXSAWHVMYKLELJW-KPADDSIXSA-N
MW1103.33 g/mol
LogP12.18
Rot. Bonds35

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

N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide (PubChem CID 149276151) has the molecular formula C65H77F3N2O10 and a molecular weight of 1103.33 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
PubChem CID149276151
Molecular FormulaC65H77F3N2O10
Molecular Weight1103.33 g/mol
Exact Mass1102.55
IUPAC NameN-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide
SMILESCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C65H77F3N2O10/c1-2-56(74-42-50-29-15-8-16-30-50)59(75-43-51-31-17-9-18-32-51)55(70-58(71)39-25-5-3-4-6-26-40-69-64(72)65(66,67)68)47-79-63-62(78-46-54-37-23-12-24-38-54)61(77-45-53-35-21-11-22-36-53)60(76-44-52-33-19-10-20-34-52)57(80-63)48-73-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63H,2-6,25-26,39-48H2,1H3,(H,69,72)(H,70,71)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1
InChIKeyXSAWHVMYKLELJW-KPADDSIXSA-N
XLogP12.18
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.33
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide (CID 149276151) is N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide is CC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
The InChIKey is XSAWHVMYKLELJW-KPADDSIXSA-N. The full InChI is InChI=1S/C65H77F3N2O10/c1-2-56(74-42-50-29-15-8-16-30-50)59(75-43-51-31-17-9-18-32-51)55(70-58(71)39-25-5-3-4-6-26-40-69-64(72)65(66,67)68)47-79-63-62(78-46-54-37-23-12-24-38-54)61(77-45-53-35-21-11-22-36-53)60(76-44-52-33-19-10-20-34-52)57(80-63)48-73-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63H,2-6,25-26,39-48H2,1H3,(H,69,72)(H,70,71)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide?
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide has a molecular weight of 1103.33 g/mol, XLogP of 12.18, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]-9-[(2,2,2-trifluoroacetyl)amino]nonanamide is sourced from PubChem (CID 149276151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).