(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C89H144N10O11 — CID 158385796

About (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 158385796) has the molecular formula C89H144N10O11 and a molecular weight of 1530.19 g/mol. Its IUPAC name is (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 158385796
• Molecular Formula: C89H144N10O11
• Molecular Weight: 1530.19 g/mol
• Exact Mass: 1529.10
• IUPAC Name: (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.c1ccc(CCN2CC[C@@H]3CCN[C@@H]3C2)cc1
• InChI: InChI=1S/C28H43N3O2.C23H35N3O.C15H22N2.C13H23NO4.C9H17NO4.CH4/c1-21(29-2)27(32)19-25(23-11-7-4-8-12-23)28(33)31-18-15-24-14-17-30(20-26(24)31)16-13-22-9-5-3-6-10-22;24-22(20-9-5-2-6-10-20)23(27)26-16-13-19-12-15-25(17-21(19)26)14-11-18-7-3-1-4-8-18;1-2-4-13(5-3-1)7-10-17-11-8-14-6-9-16-15(14)12-17;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h3,5-6,9-10,21,23-26,29H,4,7-8,11-20H2,1-2H3;1,3-4,7-8,19-22H,2,5-6,9-17,24H2;1-5,14-16H,6-12H2;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);6H,1-5H3,(H,11,12);1H4/t21-,24+,25-,26+;19-,21-,22+;14-,15+;10-;6-;/m01000./s1
• InChIKey: GWIWOYVOSAQHIZ-ZFLLNYNHSA-N
• XLogP: 13.40
• TPSA: 259.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.19
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 158385796) is (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCCC1.CN[C@@H](C)C(=O)C[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.c1ccc(CCN2CC[C@@H]3CCN[C@@H]3C2)cc1.

What is the InChIKey of (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is GWIWOYVOSAQHIZ-ZFLLNYNHSA-N. The full InChI is InChI=1S/C28H43N3O2.C23H35N3O.C15H22N2.C13H23NO4.C9H17NO4.CH4/c1-21(29-2)27(32)19-25(23-11-7-4-8-12-23)28(33)31-18-15-24-14-17-30(20-26(24)31)16-13-22-9-5-3-6-10-22;24-22(20-9-5-2-6-10-20)23(27)26-16-13-19-12-15-25(17-21(19)26)14-11-18-7-3-1-4-8-18;1-2-4-13(5-3-1)7-10-17-11-8-14-6-9-16-15(14)12-17;1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9;1-6(7(11)12)10(5)8(13)14-9(2,3)4;/h3,5-6,9-10,21,23-26,29H,4,7-8,11-20H2,1-2H3;1,3-4,7-8,19-22H,2,5-6,9-17,24H2;1-5,14-16H,6-12H2;9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16);6H,1-5H3,(H,11,12);1H4/t21-,24+,25-,26+;19-,21-,22+;14-,15+;10-;6-;/m01000./s1.

What are the key properties of (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1530.19 g/mol, XLogP of 13.40, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 158385796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).