N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C31H38N2O5 — CID 135014708

IUPACN-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CCN
InChIInChI=1S/C31H38N2O5/c1-23(34)33-29-27(17-18-32)38-28(22-35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(29)37-21-26-15-9-4-10-16-26/h2-16,27-31H,17-22,32H2,1H3,(H,33,34)/t27-,28?,29?,30-,31?/m1/s1
InChIKeyMETZHCSBDDCBMT-DKSMHCAHSA-N
MW518.65 g/mol
LogP3.99
Rot. Bonds13

About N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 135014708) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID135014708
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CCN
InChIInChI=1S/C31H38N2O5/c1-23(34)33-29-27(17-18-32)38-28(22-35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(29)37-21-26-15-9-4-10-16-26/h2-16,27-31H,17-22,32H2,1H3,(H,33,34)/t27-,28?,29?,30-,31?/m1/s1
InChIKeyMETZHCSBDDCBMT-DKSMHCAHSA-N
XLogP3.99
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 2817438
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CID 11273307
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CID 511036
CID 511036
CID 118730450
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CID 313289
CID 313289
CID 314448
CID 314448
CID 314450
CID 314450
CID 14017623
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CID 129854204
CID 129854204
CID 134831714
CID 134831714

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 135014708) is N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@@H]1CCN.
What is the InChIKey of N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is METZHCSBDDCBMT-DKSMHCAHSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-23(34)33-29-27(17-18-32)38-28(22-35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(29)37-21-26-15-9-4-10-16-26/h2-16,27-31H,17-22,32H2,1H3,(H,33,34)/t27-,28?,29?,30-,31?/m1/s1.
What are the key properties of N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 518.65 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-2-(2-aminoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 135014708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).