tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate

C114H156F8N10O31 — CID 163703185

About tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate

tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate (PubChem CID 163703185) has the molecular formula C114H156F8N10O31 and a molecular weight of 2314.52 g/mol. Its IUPAC name is tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate
• PubChem CID: 163703185
• Molecular Formula: C114H156F8N10O31
• Molecular Weight: 2314.52 g/mol
• Exact Mass: 2313.08
• IUPAC Name: tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate
• SMILES: CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(=O)O)CC2(F)F.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)CC2(F)F.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3c(OC)cccc3[nH]1)CC2(F)F.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H]1CC[C@]2(C1)CC2(F)F.COc1cccc2[nH]c(C(=O)O)cc12
• InChI: InChI=1S/C27H31F2N3O6.C22H32F2N2O6.C18H25F2NO4.C15H25NO5.C12H17F2NO4.C10H9NO3.C10H17NO3/c1-37-22-9-5-7-17-16(22)11-18(30-17)24(35)32-14-26(13-27(26,28)29)12-20(32)23(34)31-19(25(36)38-2)10-15-6-3-4-8-21(15)33;1-20(2,3)32-19(30)26-12-21(11-22(21,23)24)10-15(26)17(28)25-14(18(29)31-4)9-13-7-5-6-8-16(13)27;1-25-16(24)13(8-11-4-2-3-5-14(11)22)21-15(23)12-6-7-17(9-12)10-18(17,19)20;1-15(2,3)21-14(19)16-11(13(18)20-4)9-10-7-5-6-8-12(10)17;1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12/h5,7,9,11,15,19-20,30H,3-4,6,8,10,12-14H2,1-2H3,(H,31,34);13-15H,5-12H2,1-4H3,(H,25,28);11-13H,2-10H2,1H3,(H,21,23);10-11H,5-9H2,1-4H3,(H,16,19);7H,4-6H2,1-3H3,(H,16,17);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3/t15-,19-,20-,26-;13-,14-,15-,21-;11-,12-,13-,17-;10-,11-;7-,11-;;7-,8-/m00000.0/s1
• InChIKey: KCUNFLXELZRJBA-QSVXFZKDSA-N
• XLogP: 15.49
• TPSA: 572.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2314.52
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The IUPAC name of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate (CID 163703185) is tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate.

What is the SMILES notation for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The canonical SMILES for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate is CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1C(=O)O)CC2(F)F.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)CC2(F)F.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3c(OC)cccc3[nH]1)CC2(F)F.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@H]1CC[C@]2(C1)CC2(F)F.COc1cccc2[nH]c(C(=O)O)cc12.

What is the InChIKey of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate?

The InChIKey is KCUNFLXELZRJBA-QSVXFZKDSA-N. The full InChI is InChI=1S/C27H31F2N3O6.C22H32F2N2O6.C18H25F2NO4.C15H25NO5.C12H17F2NO4.C10H9NO3.C10H17NO3/c1-37-22-9-5-7-17-16(22)11-18(30-17)24(35)32-14-26(13-27(26,28)29)12-20(32)23(34)31-19(25(36)38-2)10-15-6-3-4-8-21(15)33;1-20(2,3)32-19(30)26-12-21(11-22(21,23)24)10-15(26)17(28)25-14(18(29)31-4)9-13-7-5-6-8-16(13)27;1-25-16(24)13(8-11-4-2-3-5-14(11)22)21-15(23)12-6-7-17(9-12)10-18(17,19)20;1-15(2,3)21-14(19)16-11(13(18)20-4)9-10-7-5-6-8-12(10)17;1-10(2,3)19-9(18)15-6-11(5-12(11,13)14)4-7(15)8(16)17;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12/h5,7,9,11,15,19-20,30H,3-4,6,8,10,12-14H2,1-2H3,(H,31,34);13-15H,5-12H2,1-4H3,(H,25,28);11-13H,2-10H2,1H3,(H,21,23);10-11H,5-9H2,1-4H3,(H,16,19);7H,4-6H2,1-3H3,(H,16,17);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3/t15-,19-,20-,26-;13-,14-,15-,21-;11-,12-,13-,17-;10-,11-;7-,11-;;7-,8-/m00000.0/s1.

What are the key properties of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate?

tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate has a molecular weight of 2314.52 g/mol, XLogP of 15.49, 27 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate;(3S,6S)-2,2-difluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(3S,6S)-2,2-difluorospiro[2.4]heptane-6-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 163703185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).