N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide

C41H46N2O6 — CID 10439370

IUPACN,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)c2ccccc12
InChIInChI=1S/C41H46N2O6/c1-3-42(4-2)37(44)24-33-25-43(35-23-15-14-22-34(33)35)41-38(45)40(48-28-32-20-12-7-13-21-32)39(47-27-31-18-10-6-11-19-31)36(49-41)29-46-26-30-16-8-5-9-17-30/h5-23,25,36,38-41,45H,3-4,24,26-29H2,1-2H3/t36-,38-,39-,40-,41-/m1/s1
InChIKeyLAUKJLJDDZOZPO-WSIPKPPJSA-N
MW662.83 g/mol
LogP6.70
Rot. Bonds15

About N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide

N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide (PubChem CID 10439370) has the molecular formula C41H46N2O6 and a molecular weight of 662.83 g/mol. Its IUPAC name is N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
PubChem CID10439370
Molecular FormulaC41H46N2O6
Molecular Weight662.83 g/mol
Exact Mass662.34
IUPAC NameN,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
SMILESCCN(CC)C(=O)Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)c2ccccc12
InChIInChI=1S/C41H46N2O6/c1-3-42(4-2)37(44)24-33-25-43(35-23-15-14-22-34(33)35)41-38(45)40(48-28-32-20-12-7-13-21-32)39(47-27-31-18-10-6-11-19-31)36(49-41)29-46-26-30-16-8-5-9-17-30/h5-23,25,36,38-41,45H,3-4,24,26-29H2,1-2H3/t36-,38-,39-,40-,41-/m1/s1
InChIKeyLAUKJLJDDZOZPO-WSIPKPPJSA-N
XLogP6.70
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide with MolForge

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Related Compounds

3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
CID 58242640
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 87748609
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
4-amino-5-bromo-1-[3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175943263
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 69244545

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide (CID 10439370) is N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide is CCN(CC)C(=O)Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)c2ccccc12.
What is the InChIKey of N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide?
The InChIKey is LAUKJLJDDZOZPO-WSIPKPPJSA-N. The full InChI is InChI=1S/C41H46N2O6/c1-3-42(4-2)37(44)24-33-25-43(35-23-15-14-22-34(33)35)41-38(45)40(48-28-32-20-12-7-13-21-32)39(47-27-31-18-10-6-11-19-31)36(49-41)29-46-26-30-16-8-5-9-17-30/h5-23,25,36,38-41,45H,3-4,24,26-29H2,1-2H3/t36-,38-,39-,40-,41-/m1/s1.
What are the key properties of N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide?
N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide has a molecular weight of 662.83 g/mol, XLogP of 6.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide is sourced from PubChem (CID 10439370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).