(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

C30H44Cl2F3N5O5 — CID 66927485

IUPAC(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(O)(C(F)(F)F)CN2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIInChI=1S/C30H42F3N5O5.2ClH/c1-18(34-2)26(39)36-25(19-8-4-3-5-9-19)28(41)38-15-20-14-29(42,30(31,32)33)17-37(20)16-23(38)27(40)35-22-12-13-43-24-11-7-6-10-21(22)24;;/h6-7,10-11,18-20,22-23,25,34,42H,3-5,8-9,12-17H2,1-2H3,(H,35,40)(H,36,39);2*1H/t18-,20+,22+,23?,25-,29?;;/m0../s1
InChIKeyCRQLOBQTZDVJKB-SZQHUGADSA-N
MW682.61 g/mol
LogP2.72
Rot. Bonds7

About (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride

(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (PubChem CID 66927485) has the molecular formula C30H44Cl2F3N5O5 and a molecular weight of 682.61 g/mol. Its IUPAC name is (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
PubChem CID66927485
Molecular FormulaC30H44Cl2F3N5O5
Molecular Weight682.61 g/mol
Exact Mass681.27
IUPAC Name(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(O)(C(F)(F)F)CN2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIInChI=1S/C30H42F3N5O5.2ClH/c1-18(34-2)26(39)36-25(19-8-4-3-5-9-19)28(41)38-15-20-14-29(42,30(31,32)33)17-37(20)16-23(38)27(40)35-22-12-13-43-24-11-7-6-10-21(22)24;;/h6-7,10-11,18-20,22-23,25,34,42H,3-5,8-9,12-17H2,1-2H3,(H,35,40)(H,36,39);2*1H/t18-,20+,22+,23?,25-,29?;;/m0../s1
InChIKeyCRQLOBQTZDVJKB-SZQHUGADSA-N
XLogP2.72
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.61
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 87207548
(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,3-dihydro-1-benzofuran-3-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137847
(6S)-8-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-azatricyclo[4.4.0.02,4]decane-9-carboxamide
CID 138657090
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 88942501
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44514974
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
CID 66973010
(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-7-(2,2,2-trifluoroethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 66927475
[(1S,2S)-1-[[(3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 66973030
(3S,8aS)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137803
(3S,7R,8aR)-2-[(2S)-2-[(2-amino-3,3,3-trifluoropropanoyl)amino]-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 58137850
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86650954
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-ethylcarbamate
CID 86650965

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The IUPAC name of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride (CID 66927485) is (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The canonical SMILES for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(O)(C(F)(F)F)CN2CC1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl.
What is the InChIKey of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
The InChIKey is CRQLOBQTZDVJKB-SZQHUGADSA-N. The full InChI is InChI=1S/C30H42F3N5O5.2ClH/c1-18(34-2)26(39)36-25(19-8-4-3-5-9-19)28(41)38-15-20-14-29(42,30(31,32)33)17-37(20)16-23(38)27(40)35-22-12-13-43-24-11-7-6-10-21(22)24;;/h6-7,10-11,18-20,22-23,25,34,42H,3-5,8-9,12-17H2,1-2H3,(H,35,40)(H,36,39);2*1H/t18-,20+,22+,23?,25-,29?;;/m0../s1.
What are the key properties of (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride?
(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride has a molecular weight of 682.61 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 66927485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).