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

C53H61FN2O9 — CID 58018259

IUPACbenzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-methylhexanoyl]amino]propanoate
SMILESCC(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)NC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C53H61FN2O9/c1-38(51(57)56-39(2)53(59)64-36-44-29-16-7-17-30-44)20-18-19-31-55-52(58)46(54)48-50(63-35-43-27-14-6-15-28-43)49(62-34-42-25-12-5-13-26-42)47(61-33-41-23-10-4-11-24-41)45(65-48)37-60-32-40-21-8-3-9-22-40/h3-17,21-30,38-39,45-50H,18-20,31-37H2,1-2H3,(H,55,58)(H,56,57)/t38?,39?,45-,46?,47-,48+,49+,50+/m1/s1
InChIKeyFYXJBNLIQSGUHE-UKMPERSCSA-N
MW889.07 g/mol
LogP8.24
Rot. Bonds25

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-methylhexanoyl]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-methylhexanoyl]amino]propanoate (PubChem CID 58018259) has the molecular formula C53H61FN2O9 and a molecular weight of 889.07 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-methylhexanoyl]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-methylhexanoyl]amino]propanoate
PubChem CID58018259
Molecular FormulaC53H61FN2O9
Molecular Weight889.07 g/mol
Exact Mass888.44
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-methylhexanoyl]amino]propanoate
SMILESCC(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)NC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C53H61FN2O9/c1-38(51(57)56-39(2)53(59)64-36-44-29-16-7-17-30-44)20-18-19-31-55-52(58)46(54)48-50(63-35-43-27-14-6-15-28-43)49(62-34-42-25-12-5-13-26-42)47(61-33-41-23-10-4-11-24-41)45(65-48)37-60-32-40-21-8-3-9-22-40/h3-17,21-30,38-39,45-50H,18-20,31-37H2,1-2H3,(H,55,58)(H,56,57)/t38?,39?,45-,46?,47-,48+,49+,50+/m1/s1
InChIKeyFYXJBNLIQSGUHE-UKMPERSCSA-N
XLogP8.24
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylhexanoyl]amino]propanoate 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

N1,N6-Di[(1S)-2-phenyl-1-(methylcarbamoyl)ethyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470115
N1,N6-Di[(1S)-2-methyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470102
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-phenyl-ethyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-phenyl-propionic acid
CID 44367226
2-[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(1-methoxycarbonyl-2-methyl-propylcarbamoyl)-pentanoylamino]-3-methyl-butyric acid methyl ester
CID 44367286
N1,N6-Di[(1S)-2-phenyl-1-(methoxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470104
N1,N6-Di[(1S)-2-methyl-1-(benzyloxycarbonyl)propyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470105
N1,N6-Di[(1S)-3-methyl-1-(methoxycarbonyl)butyl]-(2R,3R,4R,5R)-2,5-di(benzyloxy)-3,4-dihydroxyhexanediamide
CID 470107
methyl 2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-methylamino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-phenylpropanoate
CID 44367227
dibenzyl (2S)-2-[4-[[(2S)-5-(2,4-dimethylpentan-3-yloxy)-1,5-dioxo-1-phenylmethoxypentan-2-yl]-[4-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-4-oxobutyl]amino]butanoylamino]pentanedioate
CID 44419077
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449

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-methylhexanoyl]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-methylhexanoyl]amino]propanoate (CID 58018259) 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-methylhexanoyl]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-methylhexanoyl]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-methylhexanoyl]amino]propanoate is CC(CCCCNC(=O)C(F)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)NC(C)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-methylhexanoyl]amino]propanoate?
The InChIKey is FYXJBNLIQSGUHE-UKMPERSCSA-N. The full InChI is InChI=1S/C53H61FN2O9/c1-38(51(57)56-39(2)53(59)64-36-44-29-16-7-17-30-44)20-18-19-31-55-52(58)46(54)48-50(63-35-43-27-14-6-15-28-43)49(62-34-42-25-12-5-13-26-42)47(61-33-41-23-10-4-11-24-41)45(65-48)37-60-32-40-21-8-3-9-22-40/h3-17,21-30,38-39,45-50H,18-20,31-37H2,1-2H3,(H,55,58)(H,56,57)/t38?,39?,45-,46?,47-,48+,49+,50+/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-methylhexanoyl]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-methylhexanoyl]amino]propanoate has a molecular weight of 889.07 g/mol, XLogP of 8.24, 25 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylhexanoyl]amino]propanoate is sourced from PubChem (CID 58018259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).