(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C20H32N4O6 — CID 54659108

IUPAC(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1
InChIInChI=1S/C20H32N4O6/c1-4-7-21-18(26)8-15-5-6-16-17(29-15)11-28-10-14(25)9-24(16)20(27)22-19-12(2)23-30-13(19)3/h14-17,25H,4-11H2,1-3H3,(H,21,26)(H,22,27)/t14-,15+,16-,17+/m1/s1
InChIKeyGZJAGARLEICPEB-TWMKSMIVSA-N
MW424.50 g/mol
LogP1.35
Rot. Bonds5

About (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54659108) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

Compound Name(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54659108
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1
InChIInChI=1S/C20H32N4O6/c1-4-7-21-18(26)8-15-5-6-16-17(29-15)11-28-10-14(25)9-24(16)20(27)22-19-12(2)23-30-13(19)3/h14-17,25H,4-11H2,1-3H3,(H,21,26)(H,22,27)/t14-,15+,16-,17+/m1/s1
InChIKeyGZJAGARLEICPEB-TWMKSMIVSA-N
XLogP1.35
TPSA126.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide with MolForge

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Related Compounds

(3S,6aS,8R,10aS)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54657967
(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658675
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-propanoyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658793
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54659736
(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659030
(3S,6aR,8R,10aR)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 53382785
2-[(3S,6aR,8S,10aR)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658190
(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658720
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658634
(3S,6aS,8S,10aS)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658312
2-[(3R,6aS,8R,10aS)-1-(cyclopropanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
CID 54660504
(3S,6aS,8R,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658561

Frequently Asked Questions

What is the IUPAC name of (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The IUPAC name of (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54659108) is (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.
What is the SMILES notation for (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The canonical SMILES for (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2c(C)noc2C)O1.
What is the InChIKey of (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is GZJAGARLEICPEB-TWMKSMIVSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-4-7-21-18(26)8-15-5-6-16-17(29-15)11-28-10-14(25)9-24(16)20(27)22-19-12(2)23-30-13(19)3/h14-17,25H,4-11H2,1-3H3,(H,21,26)(H,22,27)/t14-,15+,16-,17+/m1/s1.
What are the key properties of (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
(3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR,8S,10aR)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54659108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).