[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate

C45H42N2O12 — CID 11803458

IUPAC[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate
SMILESN[C@@H]1[C@@H](OC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C45H42N2O12/c46-37-39(59-42(50)34-24-14-5-15-25-34)38(58-41(49)33-22-12-4-13-23-33)36(29-54-40(48)32-20-10-3-11-21-32)57-44(37)55-28-35(43(51)53-26-30-16-6-1-7-17-30)47-45(52)56-27-31-18-8-2-9-19-31/h1-25,35-39,44H,26-29,46H2,(H,47,52)/t35-,36+,37-,38-,39+,44-/m0/s1
InChIKeyWBVWHMAVCNDEOM-DTORQUCSSA-N
MW802.83 g/mol
LogP5.40
Rot. Bonds16

About [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate

[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate (PubChem CID 11803458) has the molecular formula C45H42N2O12 and a molecular weight of 802.83 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate
PubChem CID11803458
Molecular FormulaC45H42N2O12
Molecular Weight802.83 g/mol
Exact Mass802.27
IUPAC Name[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate
SMILESN[C@@H]1[C@@H](OC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C45H42N2O12/c46-37-39(59-42(50)34-24-14-5-15-25-34)38(58-41(49)33-22-12-4-13-23-33)36(29-54-40(48)32-20-10-3-11-21-32)57-44(37)55-28-35(43(51)53-26-30-16-6-1-7-17-30)47-45(52)56-27-31-18-8-2-9-19-31/h1-25,35-39,44H,26-29,46H2,(H,47,52)/t35-,36+,37-,38-,39+,44-/m0/s1
InChIKeyWBVWHMAVCNDEOM-DTORQUCSSA-N
XLogP5.40
TPSA188.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202497
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 10418295
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
[(2R,3R,4S,5R,6R)-3,5-dibenzoyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 122396033
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate (CID 11803458) is [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate is N[C@@H]1[C@@H](OC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate?
The InChIKey is WBVWHMAVCNDEOM-DTORQUCSSA-N. The full InChI is InChI=1S/C45H42N2O12/c46-37-39(59-42(50)34-24-14-5-15-25-34)38(58-41(49)33-22-12-4-13-23-33)36(29-54-40(48)32-20-10-3-11-21-32)57-44(37)55-28-35(43(51)53-26-30-16-6-1-7-17-30)47-45(52)56-27-31-18-8-2-9-19-31/h1-25,35-39,44H,26-29,46H2,(H,47,52)/t35-,36+,37-,38-,39+,44-/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate has a molecular weight of 802.83 g/mol, XLogP of 5.40, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 11803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).