(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride

C89H99Cl4F6N9O22P2S — CID 158976321

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)OCC.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H13ClF2N2O.C12H11NO4.C12H19O6PS.ClH/c1-4-41-43(39,42-5-2)17-40-21-9-10-25-22(12-21)23(18(3)36)15-34(25)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(20-6-5-16(32)8-17(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;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;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);1-3,8,10,16H,4-6H2,(H,17,18);2-5,15H,6H2,1H3,(H,16,17);6-9H,4-5,10H2,1-3H3;1H/t20-,26+;15-,21+;8-,10+;;;/m111.../s1
InChIKeyWKGAWLWFWCBYRU-CZECAOGWSA-N
MW1996.63 g/mol
LogP15.87
Rot. Bonds33

About (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride

(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride (PubChem CID 158976321) has the molecular formula C89H99Cl4F6N9O22P2S and a molecular weight of 1996.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride
PubChem CID158976321
Molecular FormulaC89H99Cl4F6N9O22P2S
Molecular Weight1996.63 g/mol
Exact Mass1993.48
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)OCC.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H13ClF2N2O.C12H11NO4.C12H19O6PS.ClH/c1-4-41-43(39,42-5-2)17-40-21-9-10-25-22(12-21)23(18(3)36)15-34(25)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(20-6-5-16(32)8-17(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;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;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);1-3,8,10,16H,4-6H2,(H,17,18);2-5,15H,6H2,1H3,(H,16,17);6-9H,4-5,10H2,1-3H3;1H/t20-,26+;15-,21+;8-,10+;;;/m111.../s1
InChIKeyWKGAWLWFWCBYRU-CZECAOGWSA-N
XLogP15.87
TPSA407.37 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001996.63
LogP ≤ 515.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride (CID 158976321) is (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(O)cc12.CC(=O)c1cn(CC(=O)O)c2cc(O)ccc12.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.CCOP(=O)(COc1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F)OCC.Cl.O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?
The InChIKey is WKGAWLWFWCBYRU-CZECAOGWSA-N. The full InChI is InChI=1S/C29H33ClF2N3O7P.C24H22ClF2N3O4.C12H13ClF2N2O.C12H11NO4.C12H19O6PS.ClH/c1-4-41-43(39,42-5-2)17-40-21-9-10-25-22(12-21)23(18(3)36)15-34(25)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(20-6-5-16(32)8-17(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;13-9-3-1-2-7(11(9)15)5-17-12(18)10-4-8(14)6-16-10;1-7(14)10-5-13(6-12(16)17)11-4-8(15)2-3-9(10)11;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);1-3,8,10,16H,4-6H2,(H,17,18);2-5,15H,6H2,1H3,(H,16,17);6-9H,4-5,10H2,1-3H3;1H/t20-,26+;15-,21+;8-,10+;;;/m111.../s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride?
(2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride has a molecular weight of 1996.63 g/mol, XLogP of 15.87, 33 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(diethoxyphosphorylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;(2S,4R)-1-[2-(3-acetyl-5-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;diethoxyphosphorylmethyl 4-methylbenzenesulfonate;hydrochloride is sourced from PubChem (CID 158976321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).