(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid

C159H173Cl5F6N12O25 — CID 159292303

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Cc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.Cc1ccccc1-c1noc(CN2CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)CC2)n1.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C2CC3CC(C2)CC1C3.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H33Cl2FN2O4.C31H35FN4O5.C27H31FN2O4.C24H26ClFN2O4.C24H30FNO4.C20H18Cl2FNO4/c1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;1-19-5-2-3-6-22(19)29-33-28(41-34-29)17-35-13-10-20(11-14-35)18-40-27-16-25(32)24(15-23(27)21-8-9-21)30(37)36-12-4-7-26(36)31(38)39;1-29-27(19-8-15-7-16(10-19)11-20(27)9-15)34-14-18-12-23(28)22(13-21(18)17-4-5-17)25(31)30-6-2-3-24(30)26(32)33;1-27-24(16-6-13-5-14(8-16)9-17(24)7-13)32-12-15-10-20(26)18(11-19(15)25)22(29)28-4-2-3-21(28)23(30)31;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24;1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);2-3,5-6,15-16,20-21,26H,4,7-14,17-18H2,1H3,(H,38,39);12-13,15-17,19-20,24H,2-11,14H2,(H,32,33);10-11,13-14,16-17,21H,2-9,12H2,(H,30,31);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29);4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t28-,30?;26-;15?,16?,19?,20?,24-,27?;13?,14?,16?,17?,21-,24?;15?,16?,17?,20-,24?;18-/m000000/s1
InChIKeyLAGWNRDMAPYZST-AOWOUOLQSA-N
MW2943.44 g/mol
LogP31.10
Rot. Bonds39

About (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159292303) has the molecular formula C159H173Cl5F6N12O25 and a molecular weight of 2943.44 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID159292303
Molecular FormulaC159H173Cl5F6N12O25
Molecular Weight2943.44 g/mol
Exact Mass2939.10
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Cc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.Cc1ccccc1-c1noc(CN2CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)CC2)n1.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C2CC3CC(C2)CC1C3.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H33Cl2FN2O4.C31H35FN4O5.C27H31FN2O4.C24H26ClFN2O4.C24H30FNO4.C20H18Cl2FNO4/c1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;1-19-5-2-3-6-22(19)29-33-28(41-34-29)17-35-13-10-20(11-14-35)18-40-27-16-25(32)24(15-23(27)21-8-9-21)30(37)36-12-4-7-26(36)31(38)39;1-29-27(19-8-15-7-16(10-19)11-20(27)9-15)34-14-18-12-23(28)22(13-21(18)17-4-5-17)25(31)30-6-2-3-24(30)26(32)33;1-27-24(16-6-13-5-14(8-16)9-17(24)7-13)32-12-15-10-20(26)18(11-19(15)25)22(29)28-4-2-3-21(28)23(30)31;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24;1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);2-3,5-6,15-16,20-21,26H,4,7-14,17-18H2,1H3,(H,38,39);12-13,15-17,19-20,24H,2-11,14H2,(H,32,33);10-11,13-14,16-17,21H,2-9,12H2,(H,30,31);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29);4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t28-,30?;26-;15?,16?,19?,20?,24-,27?;13?,14?,16?,17?,21-,24?;15?,16?,17?,20-,24?;18-/m000000/s1
InChIKeyLAGWNRDMAPYZST-AOWOUOLQSA-N
XLogP31.10
TPSA455.16 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms207
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002943.44
LogP ≤ 531.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid 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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 159292303) is (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid is CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Cc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.Cc1ccccc1-c1noc(CN2CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)CC2)n1.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C2CC3CC(C2)CC1C3.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LAGWNRDMAPYZST-AOWOUOLQSA-N. The full InChI is InChI=1S/C33H33Cl2FN2O4.C31H35FN4O5.C27H31FN2O4.C24H26ClFN2O4.C24H30FNO4.C20H18Cl2FNO4/c1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;1-19-5-2-3-6-22(19)29-33-28(41-34-29)17-35-13-10-20(11-14-35)18-40-27-16-25(32)24(15-23(27)21-8-9-21)30(37)36-12-4-7-26(36)31(38)39;1-29-27(19-8-15-7-16(10-19)11-20(27)9-15)34-14-18-12-23(28)22(13-21(18)17-4-5-17)25(31)30-6-2-3-24(30)26(32)33;1-27-24(16-6-13-5-14(8-16)9-17(24)7-13)32-12-15-10-20(26)18(11-19(15)25)22(29)28-4-2-3-21(28)23(30)31;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24;1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);2-3,5-6,15-16,20-21,26H,4,7-14,17-18H2,1H3,(H,38,39);12-13,15-17,19-20,24H,2-11,14H2,(H,32,33);10-11,13-14,16-17,21H,2-9,12H2,(H,30,31);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29);4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t28-,30?;26-;15?,16?,19?,20?,24-,27?;13?,14?,16?,17?,21-,24?;15?,16?,17?,20-,24?;18-/m000000/s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2943.44 g/mol, XLogP of 31.10, 39 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159292303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).