(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

C65H74Cl2F4N6O17P2S — CID 158875093

IUPAC(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H19O6PS/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38);2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);6-9H,4-5,10H2,1-3H3/t20-,26+;15-,21+;/m11./s1
InChIKeyJCIIZUVPMRARMF-LXWMSRMQSA-N
MW1452.24 g/mol
LogP12.02
Rot. Bonds27

About (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 158875093) has the molecular formula C65H74Cl2F4N6O17P2S and a molecular weight of 1452.24 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID158875093
Molecular FormulaC65H74Cl2F4N6O17P2S
Molecular Weight1452.24 g/mol
Exact Mass1450.36
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC
InChIInChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H19O6PS/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38);2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);6-9H,4-5,10H2,1-3H3/t20-,26+;15-,21+;/m11./s1
InChIKeyJCIIZUVPMRARMF-LXWMSRMQSA-N
XLogP12.02
TPSA286.71 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.24
LogP ≤ 512.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluoro-phenylsulfonamido)meth-yl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methylphosphonic acid
CID 118324194
Diethyl(((3-acetyl-1-(2-((2S,4R)-2-((3-chloro-2-fluorobenzyl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)oxy)methyl)phosphonate
CID 118324238
diethyl (3-acetyl-1-(2-((2S,4R)-2-((R)-1-(3-chloro-2-fluorophen-yl)ethylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methylphosphonate
CID 118330333
3-(hexadecyloxy)propyl hydrogen (3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yloxy)methylphosphonate
CID 118336012
(2S)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 118333605
1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 123354743
1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[1-(3-chloro-2-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide
CID 123365344
[3-Acetyl-1-[2-[2-[[(3-chloro-2-fluorophenyl)sulfonylamino]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethylphosphonic acid
CID 123412955
1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123427039
[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 124016904
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 126639537
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid
CID 129106707

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (CID 158875093) is (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OCC.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is JCIIZUVPMRARMF-LXWMSRMQSA-N. The full InChI is InChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H19O6PS/c1-4-41-43(39,42-5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38);2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);6-9H,4-5,10H2,1-3H3/t20-,26+;15-,21+;/m11./s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
(2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 1452.24 g/mol, XLogP of 12.02, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158875093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).