N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide

C41H46ClNO4 — CID 58403639

IUPACN-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CN(C(C)=O)C4CC4)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C41H46ClNO4/c1-4-38-28(2)39(45-26-32-11-7-5-8-12-32)41(46-27-33-13-9-6-10-14-33)40(47-38)34-19-22-37(42)35(24-34)23-30-15-17-31(18-16-30)25-43(29(3)44)36-20-21-36/h5-19,22,24,28,36,38-41H,4,20-21,23,25-27H2,1-3H3/t28-,38-,39+,40+,41-/m1/s1
InChIKeyZNMYOLYSWZPAEV-OTLOMUJJSA-N
MW652.28 g/mol
LogP9.10
Rot. Bonds13

About N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide

N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide (PubChem CID 58403639) has the molecular formula C41H46ClNO4 and a molecular weight of 652.28 g/mol. Its IUPAC name is N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
PubChem CID58403639
Molecular FormulaC41H46ClNO4
Molecular Weight652.28 g/mol
Exact Mass651.31
IUPAC NameN-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CN(C(C)=O)C4CC4)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C41H46ClNO4/c1-4-38-28(2)39(45-26-32-11-7-5-8-12-32)41(46-27-33-13-9-6-10-14-33)40(47-38)34-19-22-37(42)35(24-34)23-30-15-17-31(18-16-30)25-43(29(3)44)36-20-21-36/h5-19,22,24,28,36,38-41H,4,20-21,23,25-27H2,1-3H3/t28-,38-,39+,40+,41-/m1/s1
InChIKeyZNMYOLYSWZPAEV-OTLOMUJJSA-N
XLogP9.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.28
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
CID 90086875
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
CID 67471381
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148219
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148244
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide?
The IUPAC name of N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide (CID 58403639) is N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide?
The canonical SMILES for N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(CN(C(C)=O)C4CC4)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide?
The InChIKey is ZNMYOLYSWZPAEV-OTLOMUJJSA-N. The full InChI is InChI=1S/C41H46ClNO4/c1-4-38-28(2)39(45-26-32-11-7-5-8-12-32)41(46-27-33-13-9-6-10-14-33)40(47-38)34-19-22-37(42)35(24-34)23-30-15-17-31(18-16-30)25-43(29(3)44)36-20-21-36/h5-19,22,24,28,36,38-41H,4,20-21,23,25-27H2,1-3H3/t28-,38-,39+,40+,41-/m1/s1.
What are the key properties of N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide?
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide has a molecular weight of 652.28 g/mol, XLogP of 9.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide is sourced from PubChem (CID 58403639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).