methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate

C64H71N3O16 — CID 102012772

IUPACmethyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C64H71N3O16/c1-40(54(61(72)65-32-53(70)74-3)67-64(73)79-38-50-48-30-18-16-28-46(48)47-29-17-19-31-49(47)50)80-62-55(66-41(2)69)58(56(71)51(33-68)81-62)83-63-60(78-37-45-26-14-7-15-27-45)59(77-36-44-24-12-6-13-25-44)57(76-35-43-22-10-5-11-23-43)52(82-63)39-75-34-42-20-8-4-9-21-42/h4-31,40,50-52,54-60,62-63,68,71H,32-39H2,1-3H3,(H,65,72)(H,66,69)(H,67,73)/t40-,51-,52-,54+,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1
InChIKeyXLWGWWMRBKNABB-RTKGKBNSSA-N
MW1138.28 g/mol
LogP6.25
Rot. Bonds26

About methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate

methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate (PubChem CID 102012772) has the molecular formula C64H71N3O16 and a molecular weight of 1138.28 g/mol. Its IUPAC name is methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate
PubChem CID102012772
Molecular FormulaC64H71N3O16
Molecular Weight1138.28 g/mol
Exact Mass1137.48
IUPAC Namemethyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C64H71N3O16/c1-40(54(61(72)65-32-53(70)74-3)67-64(73)79-38-50-48-30-18-16-28-46(48)47-29-17-19-31-49(47)50)80-62-55(66-41(2)69)58(56(71)51(33-68)81-62)83-63-60(78-37-45-26-14-7-15-27-45)59(77-36-44-24-12-6-13-25-44)57(76-35-43-22-10-5-11-23-43)52(82-63)39-75-34-42-20-8-4-9-21-42/h4-31,40,50-52,54-60,62-63,68,71H,32-39H2,1-3H3,(H,65,72)(H,66,69)(H,67,73)/t40-,51-,52-,54+,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1
InChIKeyXLWGWWMRBKNABB-RTKGKBNSSA-N
XLogP6.25
TPSA237.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.28
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate 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

(2S)-3-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 177469652
methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11400562
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
prop-2-enyl (2S)-3-[(2S,3R,4R,5R,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 101206594
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163070984
[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 90359646
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 102520430
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 102518777
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 20611016
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate (CID 102012772) is methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate?
The InChIKey is XLWGWWMRBKNABB-RTKGKBNSSA-N. The full InChI is InChI=1S/C64H71N3O16/c1-40(54(61(72)65-32-53(70)74-3)67-64(73)79-38-50-48-30-18-16-28-46(48)47-29-17-19-31-49(47)50)80-62-55(66-41(2)69)58(56(71)51(33-68)81-62)83-63-60(78-37-45-26-14-7-15-27-45)59(77-36-44-24-12-6-13-25-44)57(76-35-43-22-10-5-11-23-43)52(82-63)39-75-34-42-20-8-4-9-21-42/h4-31,40,50-52,54-60,62-63,68,71H,32-39H2,1-3H3,(H,65,72)(H,66,69)(H,67,73)/t40-,51-,52-,54+,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1.
What are the key properties of methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate?
methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate has a molecular weight of 1138.28 g/mol, XLogP of 6.25, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 102012772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).