[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate

C26H36F2N2O5 — CID 44716877

IUPAC[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cc(F)cc(F)c2)[C@]1(C)CO
InChIInChI=1S/C26H36F2N2O5/c1-4-9-29-24(34)35-22-7-8-25(2)19(20(32)5-6-21(25)26(22,3)15-31)13-23(33)30-14-16-10-17(27)12-18(28)11-16/h4,10-12,19-22,31-32H,1,5-9,13-15H2,2-3H3,(H,29,34)(H,30,33)/t19-,20-,21?,22-,25+,26+/m1/s1
InChIKeySYGRVAJRQKKPJC-RDRNDQBRSA-N
MW494.58 g/mol
LogP3.44
Rot. Bonds8

About [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate

[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate (PubChem CID 44716877) has the molecular formula C26H36F2N2O5 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
PubChem CID44716877
Molecular FormulaC26H36F2N2O5
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cc(F)cc(F)c2)[C@]1(C)CO
InChIInChI=1S/C26H36F2N2O5/c1-4-9-29-24(34)35-22-7-8-25(2)19(20(32)5-6-21(25)26(22,3)15-31)13-23(33)30-14-16-10-17(27)12-18(28)11-16/h4,10-12,19-22,31-32H,1,5-9,13-15H2,2-3H3,(H,29,34)(H,30,33)/t19-,20-,21?,22-,25+,26+/m1/s1
InChIKeySYGRVAJRQKKPJC-RDRNDQBRSA-N
XLogP3.44
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The IUPAC name of [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate (CID 44716877) is [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@@H]1CC[C@]2(C)C(CC[C@@H](O)[C@H]2CC(=O)NCc2cc(F)cc(F)c2)[C@]1(C)CO.
What is the InChIKey of [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
The InChIKey is SYGRVAJRQKKPJC-RDRNDQBRSA-N. The full InChI is InChI=1S/C26H36F2N2O5/c1-4-9-29-24(34)35-22-7-8-25(2)19(20(32)5-6-21(25)26(22,3)15-31)13-23(33)30-14-16-10-17(27)12-18(28)11-16/h4,10-12,19-22,31-32H,1,5-9,13-15H2,2-3H3,(H,29,34)(H,30,33)/t19-,20-,21?,22-,25+,26+/m1/s1.
What are the key properties of [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate?
[(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate has a molecular weight of 494.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S,6R)-5-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 44716877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).