tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride

C108H158Cl4N10O24 — CID 163627180

About tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride

tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride (PubChem CID 163627180) has the molecular formula C108H158Cl4N10O24 and a molecular weight of 2122.31 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride
• PubChem CID: 163627180
• Molecular Formula: C108H158Cl4N10O24
• Molecular Weight: 2122.31 g/mol
• Exact Mass: 2119.02
• IUPAC Name: tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2(CCCCC2)CC1C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.O=C(O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C29H36ClN3O5.C25H40N2O6.C20H32N2O4.C15H25NO4.C10H17NO3.C9H6ClNO2.2ClH/c1-38-28(37)22(14-18-8-3-4-11-24(18)34)32-26(35)23-16-29(12-5-2-6-13-29)17-33(23)27(36)21-15-19-9-7-10-20(30)25(19)31-21;1-24(2,3)33-23(31)27-16-25(12-8-5-9-13-25)15-19(27)21(29)26-18(22(30)32-4)14-17-10-6-7-11-20(17)28;1-26-19(25)15(11-14-7-3-4-8-17(14)23)22-18(24)16-12-20(13-21-16)9-5-2-6-10-20;1-14(2,3)20-13(19)16-10-15(7-5-4-6-8-15)9-11(16)12(17)18;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;;/h7,9-10,15,18,22-23,31H,2-6,8,11-14,16-17H2,1H3,(H,32,35);17-19H,5-16H2,1-4H3,(H,26,29);14-16,21H,2-13H2,1H3,(H,22,24);11H,4-10H2,1-3H3,(H,17,18);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);2*1H/t18-,22-,23?;17-,18-,19?;14-,15-,16?;;7-,8-;;;/m000.0.../s1
• InChIKey: ISICKTFYSBQOCS-XEBAQTOPSA-N
• XLogP: 17.68
• TPSA: 484.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.31
LogP ≤ 5	17.68
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 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride?

The IUPAC name of tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride (CID 163627180) is tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride?

The canonical SMILES for tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)N1CC2(CCCCC2)CC1C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCCCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.Cl.Cl.O=C(O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride?

The InChIKey is ISICKTFYSBQOCS-XEBAQTOPSA-N. The full InChI is InChI=1S/C29H36ClN3O5.C25H40N2O6.C20H32N2O4.C15H25NO4.C10H17NO3.C9H6ClNO2.2ClH/c1-38-28(37)22(14-18-8-3-4-11-24(18)34)32-26(35)23-16-29(12-5-2-6-13-29)17-33(23)27(36)21-15-19-9-7-10-20(30)25(19)31-21;1-24(2,3)33-23(31)27-16-25(12-8-5-9-13-25)15-19(27)21(29)26-18(22(30)32-4)14-17-10-6-7-11-20(17)28;1-26-19(25)15(11-14-7-3-4-8-17(14)23)22-18(24)16-12-20(13-21-16)9-5-2-6-10-20;1-14(2,3)20-13(19)16-10-15(7-5-4-6-8-15)9-11(16)12(17)18;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;;/h7,9-10,15,18,22-23,31H,2-6,8,11-14,16-17H2,1H3,(H,32,35);17-19H,5-16H2,1-4H3,(H,26,29);14-16,21H,2-13H2,1H3,(H,22,24);11H,4-10H2,1-3H3,(H,17,18);7-8H,2-6,11H2,1H3;1-4,11H,(H,12,13);2*1H/t18-,22-,23?;17-,18-,19?;14-,15-,16?;;7-,8-;;;/m000.0.../s1.

What are the key properties of tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride?

tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride has a molecular weight of 2122.31 g/mol, XLogP of 17.68, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 163627180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).