sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride

C160H203ClF5N20NaO25 — CID 161037691

About sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride

sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride (PubChem CID 161037691) has the molecular formula C160H203ClF5N20NaO25 and a molecular weight of 2959.93 g/mol. Its IUPAC name is sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride
• PubChem CID: 161037691
• Molecular Formula: C160H203ClF5N20NaO25
• Molecular Weight: 2959.93 g/mol
• Exact Mass: 2957.47
• IUPAC Name: sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cncc(C(=O)c3ccc(F)cc3)c2)cc1.COc1nc(OC)nc([N+]2(C)CCOCC2)n1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(c1ccc(F)cc1)c1cncc([C@@H]2CCCN2)c1.O=CO[O-].[Cl-].[Na+]
• InChI: InChI=1S/C33H43FN4O5.2C29H36FN3O3.C25H25FN2O2.C17H30N2O5.C16H15FN2O.C10H17N4O3.CH2O3.ClH.Na/c1-21(37(5)32(42)43-33(2,3)4)30(40)36-28(22-10-7-6-8-11-22)31(41)38-17-9-12-27(38)24-18-25(20-35-19-24)29(39)23-13-15-26(34)16-14-23;2*1-3-19(2)28(35)32-26(20-8-5-4-6-9-20)29(36)33-15-7-10-25(33)22-16-23(18-31-17-22)27(34)21-11-13-24(30)14-12-21;1-17(18-7-11-23(30-2)12-8-18)28-13-3-4-24(28)20-14-21(16-27-15-20)25(29)19-5-9-22(26)10-6-19;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;17-14-5-3-11(4-6-14)16(20)13-8-12(9-18-10-13)15-2-1-7-19-15;1-14(4-6-17-7-5-14)8-11-9(15-2)13-10(12-8)16-3;2-1-4-3;;/h13-16,18-22,27-28H,6-12,17H2,1-5H3,(H,36,40);2*11-14,16-20,25-26H,3-10,15H2,1-2H3,(H,32,35);5-12,14-17,24H,3-4,13H2,1-2H3;11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);3-6,8-10,15,19H,1-2,7H2;4-7H2,1-3H3;1,3H;1H;/q;;;;;;+1;;;+1/p-2/t21-,27-,28-;2*19-,25+,26+;17-,24+;11-,13-;15-;;;;/m011100..../s1
• InChIKey: LQKCPHYJORVBAT-PEVASFDXSA-L
• XLogP: 18.81
• TPSA: 563.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2959.93
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride?

The IUPAC name of sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride (CID 161037691) is sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride.

What is the SMILES notation for sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride?

The canonical SMILES for sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1.COc1ccc([C@@H](C)N2CCC[C@H]2c2cncc(C(=O)c3ccc(F)cc3)c2)cc1.COc1nc(OC)nc([N+]2(C)CCOCC2)n1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(C(=O)c2ccc(F)cc2)c1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)O)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(c1ccc(F)cc1)c1cncc([C@@H]2CCCN2)c1.O=CO[O-].[Cl-].[Na+].

What is the InChIKey of sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride?

The InChIKey is LQKCPHYJORVBAT-PEVASFDXSA-L. The full InChI is InChI=1S/C33H43FN4O5.2C29H36FN3O3.C25H25FN2O2.C17H30N2O5.C16H15FN2O.C10H17N4O3.CH2O3.ClH.Na/c1-21(37(5)32(42)43-33(2,3)4)30(40)36-28(22-10-7-6-8-11-22)31(41)38-17-9-12-27(38)24-18-25(20-35-19-24)29(39)23-13-15-26(34)16-14-23;2*1-3-19(2)28(35)32-26(20-8-5-4-6-9-20)29(36)33-15-7-10-25(33)22-16-23(18-31-17-22)27(34)21-11-13-24(30)14-12-21;1-17(18-7-11-23(30-2)12-8-18)28-13-3-4-24(28)20-14-21(16-27-15-20)25(29)19-5-9-22(26)10-6-19;1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12;17-14-5-3-11(4-6-14)16(20)13-8-12(9-18-10-13)15-2-1-7-19-15;1-14(4-6-17-7-5-14)8-11-9(15-2)13-10(12-8)16-3;2-1-4-3;;/h13-16,18-22,27-28H,6-12,17H2,1-5H3,(H,36,40);2*11-14,16-20,25-26H,3-10,15H2,1-2H3,(H,32,35);5-12,14-17,24H,3-4,13H2,1-2H3;11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22);3-6,8-10,15,19H,1-2,7H2;4-7H2,1-3H3;1,3H;1H;/q;;;;;;+1;;;+1/p-2/t21-,27-,28-;2*19-,25+,26+;17-,24+;11-,13-;15-;;;;/m011100..../s1.

What are the key properties of sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride?

sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride has a molecular weight of 2959.93 g/mol, XLogP of 18.81, 42 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;bis((2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide);(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid;4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium;(4-fluorophenyl)-[5-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-3-pyridinyl]methanone;(4-fluorophenyl)-[5-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]methanone;oxido formate;chloride is sourced from PubChem (CID 161037691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).