(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C118H129Cl3F14N12O27P4 — CID 159064058

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C32H39ClF2N3O6P.C29H31ClF2N3O9P.C29H28F8N3O6P.C28H31ClF2N3O6P/c1-4-6-13-43-45(42,44-14-7-5-2)24-11-12-25-26(21(3)39)19-37(28(25)16-24)20-30(40)38-18-23(34)15-29(38)32(41)36-17-22-9-8-10-27(33)31(22)35;1-16(2)44-29(39)42-15-43-45(40,41)20-7-8-21-22(17(3)36)13-34(24(21)10-20)14-26(37)35-12-19(31)9-25(35)28(38)33-11-18-5-4-6-23(30)27(18)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-3-4-10-40-41(38,39)20-8-9-21-22(17(2)35)15-33(24(21)12-20)16-26(36)34-14-19(30)11-25(34)28(37)32-13-18-6-5-7-23(29)27(18)31/h8-12,16,19,23,29H,4-7,13-15,17-18,20H2,1-3H3,(H,36,41);4-8,10,13,16,19,25H,9,11-12,14-15H2,1-3H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);5-9,12,15,19,25H,3-4,10-11,13-14,16H2,1-2H3,(H,32,37)(H,38,39)/t23-,29+;19-,25+;19-,24+;19-,25+/m1111/s1
InChIKeyJYVHXTJDCJRPPU-JGTOTJBGSA-N
MW2643.61 g/mol
LogP20.62
Rot. Bonds48

About (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159064058) has the molecular formula C118H129Cl3F14N12O27P4 and a molecular weight of 2643.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID159064058
Molecular FormulaC118H129Cl3F14N12O27P4
Molecular Weight2643.61 g/mol
Exact Mass2640.69
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C32H39ClF2N3O6P.C29H31ClF2N3O9P.C29H28F8N3O6P.C28H31ClF2N3O6P/c1-4-6-13-43-45(42,44-14-7-5-2)24-11-12-25-26(21(3)39)19-37(28(25)16-24)20-30(40)38-18-23(34)15-29(38)32(41)36-17-22-9-8-10-27(33)31(22)35;1-16(2)44-29(39)42-15-43-45(40,41)20-7-8-21-22(17(3)36)13-34(24(21)10-20)14-26(37)35-12-19(31)9-25(35)28(38)33-11-18-5-4-6-23(30)27(18)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-3-4-10-40-41(38,39)20-8-9-21-22(17(2)35)15-33(24(21)12-20)16-26(36)34-14-19(30)11-25(34)28(37)32-13-18-6-5-7-23(29)27(18)31/h8-12,16,19,23,29H,4-7,13-15,17-18,20H2,1-3H3,(H,36,41);4-8,10,13,16,19,25H,9,11-12,14-15H2,1-3H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);5-9,12,15,19,25H,3-4,10-11,13-14,16H2,1-2H3,(H,32,37)(H,38,39)/t23-,29+;19-,25+;19-,24+;19-,25+/m1111/s1
InChIKeyJYVHXTJDCJRPPU-JGTOTJBGSA-N
XLogP20.62
TPSA485.29 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds48
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002643.61
LogP ≤ 520.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)(hydroxy)phosphoryloxy) methyl pivalate
CID 118322259
((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)phosphoryl)bis(oxy)bis (methylene) bis(2,2-dimethylpropanoate)
CID 118330078
((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)phosphoryl)bis(oxy)bis (methylene) isopropyl dicarbonate
CID 118330086
((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)(ethoxy)phosphoryloxy) methyl isopropyl carbonate
CID 118330088
((3-acetyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl)(hydroxy)phosphoryloxy) methyl isopropyl carbonate
CID 118330089
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphoryl]oxymethyl propan-2-yl carbonate
CID 118330220
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 118330281
[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl hydrogen carbonate
CID 118330319
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(carboxyoxymethoxy)phosphinic acid
CID 118330327
[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 123302293
[3-Acetyl-1-[2-[5-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 123427354
[[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 123545089

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 159064058) is (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JYVHXTJDCJRPPU-JGTOTJBGSA-N. The full InChI is InChI=1S/C32H39ClF2N3O6P.C29H31ClF2N3O9P.C29H28F8N3O6P.C28H31ClF2N3O6P/c1-4-6-13-43-45(42,44-14-7-5-2)24-11-12-25-26(21(3)39)19-37(28(25)16-24)20-30(40)38-18-23(34)15-29(38)32(41)36-17-22-9-8-10-27(33)31(22)35;1-16(2)44-29(39)42-15-43-45(40,41)20-7-8-21-22(17(3)36)13-34(24(21)10-20)14-26(37)35-12-19(31)9-25(35)28(38)33-11-18-5-4-6-23(30)27(18)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-3-4-10-40-41(38,39)20-8-9-21-22(17(2)35)15-33(24(21)12-20)16-26(36)34-14-19(30)11-25(34)28(37)32-13-18-6-5-7-23(29)27(18)31/h8-12,16,19,23,29H,4-7,13-15,17-18,20H2,1-3H3,(H,36,41);4-8,10,13,16,19,25H,9,11-12,14-15H2,1-3H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);5-9,12,15,19,25H,3-4,10-11,13-14,16H2,1-2H3,(H,32,37)(H,38,39)/t23-,29+;19-,25+;19-,24+;19-,25+/m1111/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 2643.61 g/mol, XLogP of 20.62, 48 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159064058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).