tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate

C100H132Cl2F8N10O24 — CID 163489136

About tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate

tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate (PubChem CID 163489136) has the molecular formula C100H132Cl2F8N10O24 and a molecular weight of 2081.09 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate
• PubChem CID: 163489136
• Molecular Formula: C100H132Cl2F8N10O24
• Molecular Weight: 2081.09 g/mol
• Exact Mass: 2078.87
• IUPAC Name: tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.O=C(O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C27H30ClF2N3O5.C23H34F2N2O6.C18H26F2N2O4.C13H19F2NO4.C10H17NO3.C9H6ClNO2/c1-38-25(37)19(9-15-5-2-3-8-21(15)34)32-23(35)20-11-26(12-27(29,30)13-26)14-33(20)24(36)18-10-16-6-4-7-17(28)22(16)31-18;1-21(2,3)33-20(31)27-13-22(11-23(24,25)12-22)10-16(27)18(29)26-15(19(30)32-4)9-14-7-5-6-8-17(14)28;1-26-16(25)12(6-11-4-2-3-5-14(11)23)22-15(24)13-7-17(10-21-13)8-18(19,20)9-17;1-11(2,3)20-10(19)16-7-12(4-8(16)9(17)18)5-13(14,15)6-12;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h4,6-7,10,15,19-20,31H,2-3,5,8-9,11-14H2,1H3,(H,32,35);14-16H,5-13H2,1-4H3,(H,26,29);11-13,21H,2-10H2,1H3,(H,22,24);8H,4-7H2,1-3H3,(H,17,18);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13)/t15-,19-,20?;14-,15-,16?;11-,12-,13?;;7-,8-;/m000.0./s1
• InChIKey: CLBUZUFPEXQLOQ-UMSCIBFGSA-N
• XLogP: 14.70
• TPSA: 484.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.09
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The IUPAC name of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate (CID 163489136) is tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate.

What is the SMILES notation for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The canonical SMILES for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate is CC(C)(C)OC(=O)N1CC2(CC1C(=O)O)CC(F)(F)C2.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)OC(C)(C)C)CC(F)(F)C2.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.O=C(O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The InChIKey is CLBUZUFPEXQLOQ-UMSCIBFGSA-N. The full InChI is InChI=1S/C27H30ClF2N3O5.C23H34F2N2O6.C18H26F2N2O4.C13H19F2NO4.C10H17NO3.C9H6ClNO2/c1-38-25(37)19(9-15-5-2-3-8-21(15)34)32-23(35)20-11-26(12-27(29,30)13-26)14-33(20)24(36)18-10-16-6-4-7-17(28)22(16)31-18;1-21(2,3)33-20(31)27-13-22(11-23(24,25)12-22)10-16(27)18(29)26-15(19(30)32-4)9-14-7-5-6-8-17(14)28;1-26-16(25)12(6-11-4-2-3-5-14(11)23)22-15(24)13-7-17(10-21-13)8-18(19,20)9-17;1-11(2,3)20-10(19)16-7-12(4-8(16)9(17)18)5-13(14,15)6-12;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h4,6-7,10,15,19-20,31H,2-3,5,8-9,11-14H2,1H3,(H,32,35);14-16H,5-13H2,1-4H3,(H,26,29);11-13,21H,2-10H2,1H3,(H,22,24);8H,4-7H2,1-3H3,(H,17,18);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13)/t15-,19-,20?;14-,15-,16?;11-,12-,13?;;7-,8-;/m000.0./s1.

What are the key properties of tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate?

tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate has a molecular weight of 2081.09 g/mol, XLogP of 14.70, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-difluoro-7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-7-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl)amino]-3-[(1S)-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 163489136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).