(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C44H67F4N3O10 — CID 158267580

IUPAC(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1.COC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C22H34F2N2O5.C22H33F2NO5/c1-20(2,3)31-19(29)25-15(12-7-9-22(23,24)10-8-12)17(27)26-11-13-14(21(13,4)5)16(26)18(28)30-6;1-20(2,3)30-19(29)25-16(11-6-8-22(23,24)9-7-11)17(26)12-10-13-15(21(13,4)5)14(12)18(27)28/h12-16H,7-11H2,1-6H3,(H,25,29);11-16H,6-10H2,1-5H3,(H,25,29)(H,27,28)/t13-,14-,15-,16?;12?,13-,14?,15-,16-/m00/s1
InChIKeyGIQHTASFBYONTR-VFMOUFCJSA-N
MW874.02 g/mol
LogP7.63
Rot. Bonds9

About (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158267580) has the molecular formula C44H67F4N3O10 and a molecular weight of 874.02 g/mol. Its IUPAC name is (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID158267580
Molecular FormulaC44H67F4N3O10
Molecular Weight874.02 g/mol
Exact Mass873.48
IUPAC Name(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)C1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1.COC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C
InChIInChI=1S/C22H34F2N2O5.C22H33F2NO5/c1-20(2,3)31-19(29)25-15(12-7-9-22(23,24)10-8-12)17(27)26-11-13-14(21(13,4)5)16(26)18(28)30-6;1-20(2,3)30-19(29)25-16(11-6-8-22(23,24)9-7-11)17(26)12-10-13-15(21(13,4)5)14(12)18(27)28/h12-16H,7-11H2,1-6H3,(H,25,29);11-16H,6-10H2,1-5H3,(H,25,29)(H,27,28)/t13-,14-,15-,16?;12?,13-,14?,15-,16-/m00/s1
InChIKeyGIQHTASFBYONTR-VFMOUFCJSA-N
XLogP7.63
TPSA177.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.02
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016377
methyl (1R,2S,5S)-3-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167482049
tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 59115687
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017404
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 58908444
3-[[3-[2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoic acid
CID 21016446
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58263184

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158267580) is (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)C1C[C@H]2[C@@H](C1C(=O)O)C2(C)C)C1CCC(F)(F)CC1.COC(=O)C1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C.
What is the InChIKey of (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GIQHTASFBYONTR-VFMOUFCJSA-N. The full InChI is InChI=1S/C22H34F2N2O5.C22H33F2NO5/c1-20(2,3)31-19(29)25-15(12-7-9-22(23,24)10-8-12)17(27)26-11-13-14(21(13,4)5)16(26)18(28)30-6;1-20(2,3)30-19(29)25-16(11-6-8-22(23,24)9-7-11)17(26)12-10-13-15(21(13,4)5)14(12)18(27)28/h12-16H,7-11H2,1-6H3,(H,25,29);11-16H,6-10H2,1-5H3,(H,25,29)(H,27,28)/t13-,14-,15-,16?;12?,13-,14?,15-,16-/m00/s1.
What are the key properties of (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 874.02 g/mol, XLogP of 7.63, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxylic acid;methyl (1R,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).