dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate

C100H137K2N9O21S2 — CID 165017249

About dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate

dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate (PubChem CID 165017249) has the molecular formula C100H137K2N9O21S2 and a molecular weight of 1943.57 g/mol. Its IUPAC name is dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate
• PubChem CID: 165017249
• Molecular Formula: C100H137K2N9O21S2
• Molecular Weight: 1943.57 g/mol
• Exact Mass: 1941.86
• IUPAC Name: dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate
• SMILES: C.CCCOCCOCCCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(NCCOCCOCCOc2ccc(-c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)n3)c3ccccc23)cc1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(O)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C48H63N5O9S.C34H44N4O5S.C16H24O4.CH2O3.CH4.2K.H/c1-32(52(5)47(57)62-48(2,3)4)43(54)51-42(33-13-8-7-9-14-33)45(55)53-25-12-17-40(53)44-50-39(31-63-44)37-22-23-41(38-16-11-10-15-36(37)38)61-30-29-60-28-27-59-26-24-49-35-20-18-34(19-21-35)46(56)58-6;1-21(37(5)33(42)43-34(2,3)4)30(40)36-29(22-12-7-6-8-13-22)32(41)38-19-11-16-27(38)31-35-26(20-44-31)24-17-18-28(39)25-15-10-9-14-23(24)25;1-3-10-19-12-13-20-11-4-5-14-6-8-15(9-7-14)16(17)18-2;2-1-4-3;;;;/h10-11,15-16,18-23,31-33,40,42,49H,7-9,12-14,17,24-30H2,1-6H3,(H,51,54);9-10,14-15,17-18,20-22,27,29,39H,6-8,11-13,16,19H2,1-5H3,(H,36,40);6-9H,3-5,10-13H2,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t32-,40-,42-;21-,27-,29-;;;;;;/m00....../s1
• InChIKey: IRNNWOGTHFFHGY-GBALRQDHSA-M
• XLogP: 10.95
• TPSA: 364.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.57
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate?

The IUPAC name of dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate (CID 165017249) is dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate.

What is the SMILES notation for dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate?

The canonical SMILES for dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate is C.CCCOCCOCCCc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(NCCOCCOCCOc2ccc(-c3csc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)n3)c3ccccc23)cc1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(O)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate?

The InChIKey is IRNNWOGTHFFHGY-GBALRQDHSA-M. The full InChI is InChI=1S/C48H63N5O9S.C34H44N4O5S.C16H24O4.CH2O3.CH4.2K.H/c1-32(52(5)47(57)62-48(2,3)4)43(54)51-42(33-13-8-7-9-14-33)45(55)53-25-12-17-40(53)44-50-39(31-63-44)37-22-23-41(38-16-11-10-15-36(37)38)61-30-29-60-28-27-59-26-24-49-35-20-18-34(19-21-35)46(56)58-6;1-21(37(5)33(42)43-34(2,3)4)30(40)36-29(22-12-7-6-8-13-22)32(41)38-19-11-16-27(38)31-35-26(20-44-31)24-17-18-28(39)25-15-10-9-14-23(24)25;1-3-10-19-12-13-20-11-4-5-14-6-8-15(9-7-14)16(17)18-2;2-1-4-3;;;;/h10-11,15-16,18-23,31-33,40,42,49H,7-9,12-14,17,24-30H2,1-6H3,(H,51,54);9-10,14-15,17-18,20-22,27,29,39H,6-8,11-13,16,19H2,1-5H3,(H,36,40);6-9H,3-5,10-13H2,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1/t32-,40-,42-;21-,27-,29-;;;;;;/m00....../s1.

What are the key properties of dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate?

dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate has a molecular weight of 1943.57 g/mol, XLogP of 10.95, 37 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-hydroxynaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;hydride;methane;methyl 4-[2-[2-[2-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalen-1-yl]oxyethoxy]ethoxy]ethylamino]benzoate;methyl 4-[3-(2-propoxyethoxy)propyl]benzoate;oxido formate is sourced from PubChem (CID 165017249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).