sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide

C84H119F6N6NaO19 — CID 158870565

IUPACsodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.[H-].[Na+]
InChIInChI=1S/C32H43F3N2O7.C27H35F3N2O5.C25H40N2O7.Na.H/c1-21(2)37(29(38)22-9-14-26(41-7)27(17-22)42-16-8-15-40-6)19-23-18-36(30(39)44-31(3,4)5)20-28(23)43-25-12-10-24(11-13-25)32(33,34)35;1-18(2)32(26(33)19-6-11-23(35-4)24(14-19)36-13-5-12-34-3)17-20-15-31-16-25(20)37-22-9-7-21(8-10-22)27(28,29)30;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;;/h9-14,17,21,23,28H,8,15-16,18-20H2,1-7H3;6-11,14,18,20,25,31H,5,12-13,15-17H2,1-4H3;9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;;/q;;;+1;-1/t23-,28?;20-,25?;19-,20?;;/m000../s1
InChIKeyOQDAUVLFTRRACC-DYXKHDRMSA-N
MW1653.88 g/mol
LogP11.25
Rot. Bonds34

About sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide

sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 158870565) has the molecular formula C84H119F6N6NaO19 and a molecular weight of 1653.88 g/mol. Its IUPAC name is sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Namesodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide
PubChem CID158870565
Molecular FormulaC84H119F6N6NaO19
Molecular Weight1653.88 g/mol
Exact Mass1652.83
IUPAC Namesodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.[H-].[Na+]
InChIInChI=1S/C32H43F3N2O7.C27H35F3N2O5.C25H40N2O7.Na.H/c1-21(2)37(29(38)22-9-14-26(41-7)27(17-22)42-16-8-15-40-6)19-23-18-36(30(39)44-31(3,4)5)20-28(23)43-25-12-10-24(11-13-25)32(33,34)35;1-18(2)32(26(33)19-6-11-23(35-4)24(14-19)36-13-5-12-34-3)17-20-15-31-16-25(20)37-22-9-7-21(8-10-22)27(28,29)30;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;;/h9-14,17,21,23,28H,8,15-16,18-20H2,1-7H3;6-11,14,18,20,25,31H,5,12-13,15-17H2,1-4H3;9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;;/q;;;+1;-1/t23-,28?;20-,25?;19-,20?;;/m000../s1
InChIKeyOQDAUVLFTRRACC-DYXKHDRMSA-N
XLogP11.25
TPSA253.80 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.88
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide (CID 158870565) is sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)CC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is OQDAUVLFTRRACC-DYXKHDRMSA-N. The full InChI is InChI=1S/C32H43F3N2O7.C27H35F3N2O5.C25H40N2O7.Na.H/c1-21(2)37(29(38)22-9-14-26(41-7)27(17-22)42-16-8-15-40-6)19-23-18-36(30(39)44-31(3,4)5)20-28(23)43-25-12-10-24(11-13-25)32(33,34)35;1-18(2)32(26(33)19-6-11-23(35-4)24(14-19)36-13-5-12-34-3)17-20-15-31-16-25(20)37-22-9-7-21(8-10-22)27(28,29)30;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;;/h9-14,17,21,23,28H,8,15-16,18-20H2,1-7H3;6-11,14,18,20,25,31H,5,12-13,15-17H2,1-4H3;9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;;/q;;;+1;-1/t23-,28?;20-,25?;19-,20?;;/m000../s1.
What are the key properties of sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide?
sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 1653.88 g/mol, XLogP of 11.25, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;hydride;4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-[[(3S)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 158870565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).