2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

C24H31N3O5 — CID 54640681

IUPAC2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO
InChIInChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m1/s1
InChIKeyBCMJULRZXHZHRC-QWJIHBKKSA-N
MW441.53 g/mol
LogP2.99
Rot. Bonds8

About 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54640681) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID54640681
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO
InChIInChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m1/s1
InChIKeyBCMJULRZXHZHRC-QWJIHBKKSA-N
XLogP2.99
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54640681) is 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO.
What is the InChIKey of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is BCMJULRZXHZHRC-QWJIHBKKSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m1/s1.
What are the key properties of 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).