benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate

C62H67F2N3O12 — CID 58004509

IUPACbenzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C62H67F2N3O12/c63-61(64,59(70)65-36-20-19-34-51(66-60(71)78-43-50-32-17-6-18-33-50)57(68)67-37-21-35-52(67)58(69)77-42-49-30-15-5-16-31-49)62(72)56(76-41-48-28-13-4-14-29-48)55(75-40-47-26-11-3-12-27-47)54(74-39-46-24-9-2-10-25-46)53(79-62)44-73-38-45-22-7-1-8-23-45/h1-18,22-33,51-56,72H,19-21,34-44H2,(H,65,70)(H,66,71)/t51-,52-,53+,54-,55-,56+,62+/m0/s1
InChIKeyVPQCKWRDGGMREK-WXYQWWLZSA-N
MW1084.22 g/mol
LogP9.00
Rot. Bonds27

About benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 58004509) has the molecular formula C62H67F2N3O12 and a molecular weight of 1084.22 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID58004509
Molecular FormulaC62H67F2N3O12
Molecular Weight1084.22 g/mol
Exact Mass1083.47
IUPAC Namebenzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C62H67F2N3O12/c63-61(64,59(70)65-36-20-19-34-51(66-60(71)78-43-50-32-17-6-18-33-50)57(68)67-37-21-35-52(67)58(69)77-42-49-30-15-5-16-31-49)62(72)56(76-41-48-28-13-4-14-29-48)55(75-40-47-26-11-3-12-27-47)54(74-39-46-24-9-2-10-25-46)53(79-62)44-73-38-45-22-7-1-8-23-45/h1-18,22-33,51-56,72H,19-21,34-44H2,(H,65,70)(H,66,71)/t51-,52-,53+,54-,55-,56+,62+/m0/s1
InChIKeyVPQCKWRDGGMREK-WXYQWWLZSA-N
XLogP9.00
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.22
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate (CID 58004509) is benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate is O=C(N[C@@H](CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VPQCKWRDGGMREK-WXYQWWLZSA-N. The full InChI is InChI=1S/C62H67F2N3O12/c63-61(64,59(70)65-36-20-19-34-51(66-60(71)78-43-50-32-17-6-18-33-50)57(68)67-37-21-35-52(67)58(69)77-42-49-30-15-5-16-31-49)62(72)56(76-41-48-28-13-4-14-29-48)55(75-40-47-26-11-3-12-27-47)54(74-39-46-24-9-2-10-25-46)53(79-62)44-73-38-45-22-7-1-8-23-45/h1-18,22-33,51-56,72H,19-21,34-44H2,(H,65,70)(H,66,71)/t51-,52-,53+,54-,55-,56+,62+/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 1084.22 g/mol, XLogP of 9.00, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58004509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).