benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

C60H66FN3O11 — CID 89120711

IUPACbenzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCC(NC(=O)C(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H66FN3O11/c1-43(59(67)73-40-48-30-16-6-17-31-48)63-57(65)50(64-60(68)74-41-49-32-18-7-19-33-49)34-20-21-35-62-58(66)52(61)54-56(72-39-47-28-14-5-15-29-47)55(71-38-46-26-12-4-13-27-46)53(70-37-45-24-10-3-11-25-45)51(75-54)42-69-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-56H,20-21,34-42H2,1H3,(H,62,66)(H,63,65)(H,64,68)/t43?,50?,51-,52?,53-,54+,55+,56+/m1/s1
InChIKeySJWRIFZJVGMDRX-ZZAIWUJGSA-N
MW1024.20 g/mol
LogP8.89
Rot. Bonds28

About benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 89120711) has the molecular formula C60H66FN3O11 and a molecular weight of 1024.20 g/mol. Its IUPAC name is benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
PubChem CID89120711
Molecular FormulaC60H66FN3O11
Molecular Weight1024.20 g/mol
Exact Mass1023.47
IUPAC Namebenzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCC(NC(=O)C(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C60H66FN3O11/c1-43(59(67)73-40-48-30-16-6-17-31-48)63-57(65)50(64-60(68)74-41-49-32-18-7-19-33-49)34-20-21-35-62-58(66)52(61)54-56(72-39-47-28-14-5-15-29-47)55(71-38-46-26-12-4-13-27-46)53(70-37-45-24-10-3-11-25-45)51(75-54)42-69-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-56H,20-21,34-42H2,1H3,(H,62,66)(H,63,65)(H,64,68)/t43?,50?,51-,52?,53-,54+,55+,56+/m1/s1
InChIKeySJWRIFZJVGMDRX-ZZAIWUJGSA-N
XLogP8.89
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.20
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 89120711) is benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is CC(NC(=O)C(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The InChIKey is SJWRIFZJVGMDRX-ZZAIWUJGSA-N. The full InChI is InChI=1S/C60H66FN3O11/c1-43(59(67)73-40-48-30-16-6-17-31-48)63-57(65)50(64-60(68)74-41-49-32-18-7-19-33-49)34-20-21-35-62-58(66)52(61)54-56(72-39-47-28-14-5-15-29-47)55(71-38-46-26-12-4-13-27-46)53(70-37-45-24-10-3-11-25-45)51(75-54)42-69-36-44-22-8-2-9-23-44/h2-19,22-33,43,50-56H,20-21,34-42H2,1H3,(H,62,66)(H,63,65)(H,64,68)/t43?,50?,51-,52?,53-,54+,55+,56+/m1/s1.
What are the key properties of benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 1024.20 g/mol, XLogP of 8.89, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 89120711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).