4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride

C110H143Cl4F6N9O15 — CID 158966835

IUPAC4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride
SMILESCC(N)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.CNC(=O)c1cc(F)c(CC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CN)CC2)cc1F.Cl.Cl.Cl.Cl.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.NCC1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Cc2cc(F)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C28H33F2N3O3.C28H39FN2O4.C27H30F2N2O4.C27H37FN2O4.4ClH/c1-32-27(35)22-15-23(29)20(13-24(22)30)14-25(34)26-21(18-5-3-2-4-6-18)11-12-33(26)28(36)19-9-7-17(16-31)8-10-19;1-17(30)18-7-9-20(10-8-18)27(33)31-14-13-23(19-5-3-2-4-6-19)26(31)25(32)16-21-11-12-22(28(34)35)15-24(21)29;28-22-14-21(27(34)35)23(29)12-19(22)13-24(32)25-20(17-4-2-1-3-5-17)10-11-31(25)26(33)18-8-6-16(15-30)7-9-18;28-23-14-21(27(33)34)11-10-20(23)15-24(31)25-22(18-4-2-1-3-5-18)12-13-30(25)26(32)19-8-6-17(16-29)7-9-19;;;;/h2-6,13,15,17,19,21,26H,7-12,14,16,31H2,1H3,(H,32,35);11-12,15,17-20,23,26H,2-10,13-14,16,30H2,1H3,(H,34,35);1-5,12,14,16,18,20,25H,6-11,13,15,30H2,(H,34,35);10-11,14,17-19,22,25H,1-9,12-13,15-16,29H2,(H,33,34);4*1H/t17?,19?,21-,26+;17?,18?,20?,23-,26+;16?,18?,20-,25+;17?,19?,22-,25-;;;;/m1110..../s1
InChIKeyPFVIKONJWFVZMV-MSGQDEBOSA-N
MW2087.20 g/mol
LogP17.98
Rot. Bonds28

About 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride

4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride (PubChem CID 158966835) has the molecular formula C110H143Cl4F6N9O15 and a molecular weight of 2087.20 g/mol. Its IUPAC name is 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride.

Molecular Properties

Compound Name4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride
PubChem CID158966835
Molecular FormulaC110H143Cl4F6N9O15
Molecular Weight2087.20 g/mol
Exact Mass2083.94
IUPAC Name4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride
SMILESCC(N)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.CNC(=O)c1cc(F)c(CC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CN)CC2)cc1F.Cl.Cl.Cl.Cl.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.NCC1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Cc2cc(F)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C28H33F2N3O3.C28H39FN2O4.C27H30F2N2O4.C27H37FN2O4.4ClH/c1-32-27(35)22-15-23(29)20(13-24(22)30)14-25(34)26-21(18-5-3-2-4-6-18)11-12-33(26)28(36)19-9-7-17(16-31)8-10-19;1-17(30)18-7-9-20(10-8-18)27(33)31-14-13-23(19-5-3-2-4-6-19)26(31)25(32)16-21-11-12-22(28(34)35)15-24(21)29;28-22-14-21(27(34)35)23(29)12-19(22)13-24(32)25-20(17-4-2-1-3-5-17)10-11-31(25)26(33)18-8-6-16(15-30)7-9-18;28-23-14-21(27(33)34)11-10-20(23)15-24(31)25-22(18-4-2-1-3-5-18)12-13-30(25)26(32)19-8-6-17(16-29)7-9-19;;;;/h2-6,13,15,17,19,21,26H,7-12,14,16,31H2,1H3,(H,32,35);11-12,15,17-20,23,26H,2-10,13-14,16,30H2,1H3,(H,34,35);1-5,12,14,16,18,20,25H,6-11,13,15,30H2,(H,34,35);10-11,14,17-19,22,25H,1-9,12-13,15-16,29H2,(H,33,34);4*1H/t17?,19?,21-,26+;17?,18?,20?,23-,26+;16?,18?,20-,25+;17?,19?,22-,25-;;;;/m1110..../s1
InChIKeyPFVIKONJWFVZMV-MSGQDEBOSA-N
XLogP17.98
TPSA394.60 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002087.20
LogP ≤ 517.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride with MolForge

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Related Compounds

trilithium;4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 141627035
N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;methane;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 157955111
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis[4-(trifluoromethyl)phenyl]benzamide;3,5-bis[4-(trifluoromethyl)phenyl]benzoic acid;methanol;hydrochloride
CID 159121193
N-ethyl-4-(4-fluorophenyl)cyclohexan-1-amine;bis(N-ethyl-N-[4-(4-fluorophenyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide);4-(4-fluorophenyl)cyclohexan-1-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
CID 159944189
4-[2-[(5R)-2-oxo-5-[(1Z,3Z)-5,5,5-trifluoro-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(5R)-2-oxo-5-[(1Z,3E)-5,5,5-trifluoro-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(5R)-2-oxo-5-[(1E,3Z)-5,5,5-trifluoro-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid;4-[2-[(5R)-2-oxo-5-[(1E,3E)-5,5,5-trifluoro-4-phenylpenta-1,3-dienyl]pyrrolidin-1-yl]ethyl]benzoic acid
CID 160396533
[(3S)-3-[azetidin-3-yl(methyl)amino]pyrrolidin-1-yl]-phenylmethanone;benzoic acid;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]carbamate;tert-butyl 3-[[(3S)-1-benzoylpyrrolidin-3-yl]-methylamino]azetidine-1-carboxylate;tert-butyl N-[(3S)-1-benzoylpyrrolidin-3-yl]-N-methylcarbamate;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;deuterio(fluoro)methane;[(3S)-3-ethylpyrrolidin-1-yl]-phenylmethanone;methanol;[(3S)-3-[methyl-[1-[4-[3-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone;sulfane;4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 162097446
pentalithium;4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[1-[[(2R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carbonyl]amino]cyclopropyl]benzoic acid;4-[(1S)-1-[[(2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 173612136
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-hydroxymethyl]benzamide
CID 143889056
azetidin-3-one;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[1-(4-phenylbenzoyl)azetidin-3-yl]amino]pyrrolidine-1-carboxylate;3-fluorobenzoic acid;[3-[[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-(4-phenylphenyl)methanone;1-(4-phenylbenzoyl)azetidin-3-one;4-phenylbenzoyl chloride;(4-phenylphenyl)-[3-[[(3S)-pyrrolidin-3-yl]amino]azetidin-1-yl]methanone;dihydrochloride
CID 157960628
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090009
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[methyl-(4-phenylbenzoyl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-oxo-2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate;N-(1-cyanopyrrolidin-3-yl)-N-methyl-4-phenylbenzamide;N-methyl-4-phenyl-N-pyrrolidin-3-ylbenzamide;4-phenylbenzoic acid
CID 158090011
4-benzylbenzoic acid;(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone;1-[(3S)-pyrrolidin-3-yl]pyrrolidine;dihydrochloride
CID 160158774

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride?
The IUPAC name of 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride (CID 158966835) is 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride.
What is the SMILES notation for 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride?
The canonical SMILES for 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride is CC(N)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.CNC(=O)c1cc(F)c(CC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)C2CCC(CN)CC2)cc1F.Cl.Cl.Cl.Cl.NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc(C(=O)O)cc2F)CC1.NCC1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Cc2cc(F)c(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride?
The InChIKey is PFVIKONJWFVZMV-MSGQDEBOSA-N. The full InChI is InChI=1S/C28H33F2N3O3.C28H39FN2O4.C27H30F2N2O4.C27H37FN2O4.4ClH/c1-32-27(35)22-15-23(29)20(13-24(22)30)14-25(34)26-21(18-5-3-2-4-6-18)11-12-33(26)28(36)19-9-7-17(16-31)8-10-19;1-17(30)18-7-9-20(10-8-18)27(33)31-14-13-23(19-5-3-2-4-6-19)26(31)25(32)16-21-11-12-22(28(34)35)15-24(21)29;28-22-14-21(27(34)35)23(29)12-19(22)13-24(32)25-20(17-4-2-1-3-5-17)10-11-31(25)26(33)18-8-6-16(15-30)7-9-18;28-23-14-21(27(33)34)11-10-20(23)15-24(31)25-22(18-4-2-1-3-5-18)12-13-30(25)26(32)19-8-6-17(16-29)7-9-19;;;;/h2-6,13,15,17,19,21,26H,7-12,14,16,31H2,1H3,(H,32,35);11-12,15,17-20,23,26H,2-10,13-14,16,30H2,1H3,(H,34,35);1-5,12,14,16,18,20,25H,6-11,13,15,30H2,(H,34,35);10-11,14,17-19,22,25H,1-9,12-13,15-16,29H2,(H,33,34);4*1H/t17?,19?,21-,26+;17?,18?,20?,23-,26+;16?,18?,20-,25+;17?,19?,22-,25-;;;;/m1110..../s1.
What are the key properties of 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride?
4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride has a molecular weight of 2087.20 g/mol, XLogP of 17.98, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3R)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluorobenzoic acid;4-[2-[(2S,3R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-2,5-difluoro-N-methylbenzamide;tetrahydrochloride is sourced from PubChem (CID 158966835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).