sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride

C91H127ClFN6NaO19 — CID 159390831

About sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride

sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride (PubChem CID 159390831) has the molecular formula C91H127ClFN6NaO19 and a molecular weight of 1686.48 g/mol. Its IUPAC name is sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride
• PubChem CID: 159390831
• Molecular Formula: C91H127ClFN6NaO19
• Molecular Weight: 1686.48 g/mol
• Exact Mass: 1684.87
• IUPAC Name: sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(O)Cc2ccccc2F)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]23Cc2ccccc2O3)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@]23Cc2ccccc2O3)C(C)C)ccc1OC.Cl.[H-].[Na+]
• InChI: InChI=1S/C32H45FN2O7.C32H44N2O7.C27H36N2O5.ClH.Na.H/c1-22(2)35(29(36)23-13-14-27(40-7)28(17-23)41-16-10-15-39-6)20-25-19-34(30(37)42-31(3,4)5)21-32(25,38)18-24-11-8-9-12-26(24)33;1-22(2)34(29(35)23-13-14-27(38-7)28(17-23)39-16-10-15-37-6)20-25-19-33(30(36)41-31(3,4)5)21-32(25)18-24-11-8-9-12-26(24)40-32;1-19(2)29(17-22-16-28-18-27(22)15-21-8-5-6-9-23(21)34-27)26(30)20-10-11-24(32-4)25(14-20)33-13-7-12-31-3;;;/h8-9,11-14,17,22,25,38H,10,15-16,18-21H2,1-7H3;8-9,11-14,17,22,25H,10,15-16,18-21H2,1-7H3;5-6,8-11,14,19,22,28H,7,12-13,15-18H2,1-4H3;1H;;/q;;;;+1;-1/t2*25-,32-;22-,27-;;;/m000.../s1
• InChIKey: YFHMRVRCLOKQOA-YHPVIJFISA-N
• XLogP: 11.24
• TPSA: 253.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.48
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride?

The IUPAC name of sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride (CID 159390831) is sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride.

What is the SMILES notation for sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride?

The canonical SMILES for sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride is COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]2(O)Cc2ccccc2F)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]23Cc2ccccc2O3)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@@]23Cc2ccccc2O3)C(C)C)ccc1OC.Cl.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride?

The InChIKey is YFHMRVRCLOKQOA-YHPVIJFISA-N. The full InChI is InChI=1S/C32H45FN2O7.C32H44N2O7.C27H36N2O5.ClH.Na.H/c1-22(2)35(29(36)23-13-14-27(40-7)28(17-23)41-16-10-15-39-6)20-25-19-34(30(37)42-31(3,4)5)21-32(25,38)18-24-11-8-9-12-26(24)33;1-22(2)34(29(35)23-13-14-27(38-7)28(17-23)39-16-10-15-37-6)20-25-19-33(30(36)41-31(3,4)5)21-32(25)18-24-11-8-9-12-26(24)40-32;1-19(2)29(17-22-16-28-18-27(22)15-21-8-5-6-9-23(21)34-27)26(30)20-10-11-24(32-4)25(14-20)33-13-7-12-31-3;;;/h8-9,11-14,17,22,25,38H,10,15-16,18-21H2,1-7H3;8-9,11-14,17,22,25H,10,15-16,18-21H2,1-7H3;5-6,8-11,14,19,22,28H,7,12-13,15-18H2,1-4H3;1H;;/q;;;;+1;-1/t2*25-,32-;22-,27-;;;/m000.../s1.

What are the key properties of sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride?

sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride has a molecular weight of 1686.48 g/mol, XLogP of 11.24, 32 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (3R,4R)-3-[(2-fluorophenyl)methyl]-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,4'R)-4'-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]spiro[3H-1-benzofuran-2,3'-pyrrolidine]-1'-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(2R,3'S)-spiro[3H-1-benzofuran-2,4'-pyrrolidine]-3'-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 159390831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).