1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride

C43H45Cl2NO6 — CID 67995269

IUPAC1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
SMILESCl.NCC(=O)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C43H44ClNO6.ClH/c44-38-22-21-35(23-36(38)24-37(46)25-45)40-42(49-28-33-17-9-3-10-18-33)43(50-29-34-19-11-4-12-20-34)41(48-27-32-15-7-2-8-16-32)39(51-40)30-47-26-31-13-5-1-6-14-31;/h1-23,39-43H,24-30,45H2;1H/t39-,40+,41-,42?,43+;/m1./s1
InChIKeyMGINZBJHZPEDJH-ITXMEZHQSA-N
MW742.74 g/mol
LogP8.24
Rot. Bonds17

About 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride

1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride (PubChem CID 67995269) has the molecular formula C43H45Cl2NO6 and a molecular weight of 742.74 g/mol. Its IUPAC name is 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
PubChem CID67995269
Molecular FormulaC43H45Cl2NO6
Molecular Weight742.74 g/mol
Exact Mass741.26
IUPAC Name1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
SMILESCl.NCC(=O)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl
InChIInChI=1S/C43H44ClNO6.ClH/c44-38-22-21-35(23-36(38)24-37(46)25-45)40-42(49-28-33-17-9-3-10-18-33)43(50-29-34-19-11-4-12-20-34)41(48-27-32-15-7-2-8-16-32)39(51-40)30-47-26-31-13-5-1-6-14-31;/h1-23,39-43H,24-30,45H2;1H/t39-,40+,41-,42?,43+;/m1./s1
InChIKeyMGINZBJHZPEDJH-ITXMEZHQSA-N
XLogP8.24
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride with MolForge

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Related Compounds

N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
CID 140617238
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 77260222
methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 67288462
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
6-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carboxylic acid
CID 77260102
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
CID 67288632
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride?
The IUPAC name of 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride (CID 67995269) is 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride.
What is the SMILES notation for 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride?
The canonical SMILES for 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride is Cl.NCC(=O)Cc1cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)ccc1Cl.
What is the InChIKey of 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride?
The InChIKey is MGINZBJHZPEDJH-ITXMEZHQSA-N. The full InChI is InChI=1S/C43H44ClNO6.ClH/c44-38-22-21-35(23-36(38)24-37(46)25-45)40-42(49-28-33-17-9-3-10-18-33)43(50-29-34-19-11-4-12-20-34)41(48-27-32-15-7-2-8-16-32)39(51-40)30-47-26-31-13-5-1-6-14-31;/h1-23,39-43H,24-30,45H2;1H/t39-,40+,41-,42?,43+;/m1./s1.
What are the key properties of 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride?
1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride has a molecular weight of 742.74 g/mol, XLogP of 8.24, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride is sourced from PubChem (CID 67995269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).