N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide

C20H29N3O5 — CID 53382659

IUPACN-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1
InChIInChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1
InChIKeyOPNJNCHASNUPJL-OKZBNKHCSA-N
MW391.47 g/mol
LogP1.78
Rot. Bonds7

About N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide

N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide (PubChem CID 53382659) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide
PubChem CID53382659
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC NameN-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1
InChIInChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1
InChIKeyOPNJNCHASNUPJL-OKZBNKHCSA-N
XLogP1.78
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide?
The IUPAC name of N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide (CID 53382659) is N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide is COc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1.
What is the InChIKey of N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide?
The InChIKey is OPNJNCHASNUPJL-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1.
What are the key properties of N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide?
N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 53382659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).