3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

C72H85BrN2O15 — CID 90847818

IUPAC3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESCNC(=O)CCBr.CNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)C(O)C1OCc1ccccc1.O=C(OC1C(OCc2ccccc2)[C@H](CO)O[C@H](COCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O7.C33H41NO7.C4H8BrNO/c36-21-30-32(39-23-27-15-7-2-8-16-27)34(42-35(37)29-19-11-4-12-20-29)33(40-24-28-17-9-3-10-18-28)31(41-30)25-38-22-26-13-5-1-6-14-26;1-34-30(35)18-11-19-37-23-28-32(39-21-26-14-7-3-8-15-26)31(36)33(40-22-27-16-9-4-10-17-27)29(41-28)24-38-20-25-12-5-2-6-13-25;1-6-4(7)2-3-5/h1-20,30-34,36H,21-25H2;2-10,12-17,28-29,31-33,36H,11,18-24H2,1H3,(H,34,35);2-3H2,1H3,(H,6,7)/t30-,31+,32?,33?,34?;28-,29+,31?,32?,33?;/m00./s1
InChIKeyMPCUOTPUUCGRER-PCMLAPEHSA-N
MW1298.37 g/mol
LogP9.92
Rot. Bonds31

About 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (PubChem CID 90847818) has the molecular formula C72H85BrN2O15 and a molecular weight of 1298.37 g/mol. Its IUPAC name is 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
PubChem CID90847818
Molecular FormulaC72H85BrN2O15
Molecular Weight1298.37 g/mol
Exact Mass1296.51
IUPAC Name3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESCNC(=O)CCBr.CNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)C(O)C1OCc1ccccc1.O=C(OC1C(OCc2ccccc2)[C@H](CO)O[C@H](COCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O7.C33H41NO7.C4H8BrNO/c36-21-30-32(39-23-27-15-7-2-8-16-27)34(42-35(37)29-19-11-4-12-20-29)33(40-24-28-17-9-3-10-18-28)31(41-30)25-38-22-26-13-5-1-6-14-26;1-34-30(35)18-11-19-37-23-28-32(39-21-26-14-7-3-8-15-26)31(36)33(40-22-27-16-9-4-10-17-27)29(41-28)24-38-20-25-12-5-2-6-13-25;1-6-4(7)2-3-5/h1-20,30-34,36H,21-25H2;2-10,12-17,28-29,31-33,36H,11,18-24H2,1H3,(H,34,35);2-3H2,1H3,(H,6,7)/t30-,31+,32?,33?,34?;28-,29+,31?,32?,33?;/m00./s1
InChIKeyMPCUOTPUUCGRER-PCMLAPEHSA-N
XLogP9.92
TPSA208.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.37
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
CID 59036335
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101103525
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 10843799
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124
[4,6-dibenzoyloxy-2-(hydroxymethyl)-5-phenylmethoxyoxan-3-yl] benzoate
CID 5063703
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The IUPAC name of 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (CID 90847818) is 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is CNC(=O)CCBr.CNC(=O)CCCOC[C@@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)C(O)C1OCc1ccccc1.O=C(OC1C(OCc2ccccc2)[C@H](CO)O[C@H](COCc2ccccc2)C1OCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The InChIKey is MPCUOTPUUCGRER-PCMLAPEHSA-N. The full InChI is InChI=1S/C35H36O7.C33H41NO7.C4H8BrNO/c36-21-30-32(39-23-27-15-7-2-8-16-27)34(42-35(37)29-19-11-4-12-20-29)33(40-24-28-17-9-3-10-18-28)31(41-30)25-38-22-26-13-5-1-6-14-26;1-34-30(35)18-11-19-37-23-28-32(39-21-26-14-7-3-8-15-26)31(36)33(40-22-27-16-9-4-10-17-27)29(41-28)24-38-20-25-12-5-2-6-13-25;1-6-4(7)2-3-5/h1-20,30-34,36H,21-25H2;2-10,12-17,28-29,31-33,36H,11,18-24H2,1H3,(H,34,35);2-3H2,1H3,(H,6,7)/t30-,31+,32?,33?,34?;28-,29+,31?,32?,33?;/m00./s1.
What are the key properties of 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate has a molecular weight of 1298.37 g/mol, XLogP of 9.92, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methylpropanamide;4-[[(2S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-N-methylbutanamide;[(2S,6R)-2-(hydroxymethyl)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 90847818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).