bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride

C122H145ClF8N10O11 — CID 158630077

IUPACbis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CN)C1.CC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CO.CO.Cl.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H38F2N2O3.2C27H29F2N3O.C19H12F2O2.C14H28N2O2.2CH4O.ClH/c1-32(2,3)40-31(39)37-33(4,5)27-11-6-21(16-27)20-36-30(38)26-18-24(22-7-12-28(34)13-8-22)17-25(19-26)23-9-14-29(35)15-10-23;2*1-27(2,30)22-14-25(31-15-22)16-32-26(33)21-12-19(17-3-7-23(28)8-4-17)11-20(13-21)18-5-9-24(29)10-6-18;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;1-13(2,3)18-12(17)16-14(4,5)11-7-6-10(8-11)9-15;2*1-2;/h7-10,12-15,17-19,21,27H,6,11,16,20H2,1-5H3,(H,36,38)(H,37,39);2*3-13,22,25,31H,14-16,30H2,1-2H3,(H,32,33);1-11H,(H,22,23);10-11H,6-9,15H2,1-5H3,(H,16,17);2*2H,1H3;1H/t21-,27?;2*22?,25-;;10-,11?;;;/m000.0.../s1
InChIKeyJDDUVMZOTANURG-ZFTMFFAGSA-N
MW2115.00 g/mol
LogP24.54
Rot. Bonds25

About bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride

bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride (PubChem CID 158630077) has the molecular formula C122H145ClF8N10O11 and a molecular weight of 2115.00 g/mol. Its IUPAC name is bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride.

Molecular Properties

Compound Namebis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride
PubChem CID158630077
Molecular FormulaC122H145ClF8N10O11
Molecular Weight2115.00 g/mol
Exact Mass2113.07
IUPAC Namebis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CN)C1.CC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CO.CO.Cl.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H38F2N2O3.2C27H29F2N3O.C19H12F2O2.C14H28N2O2.2CH4O.ClH/c1-32(2,3)40-31(39)37-33(4,5)27-11-6-21(16-27)20-36-30(38)26-18-24(22-7-12-28(34)13-8-22)17-25(19-26)23-9-14-29(35)15-10-23;2*1-27(2,30)22-14-25(31-15-22)16-32-26(33)21-12-19(17-3-7-23(28)8-4-17)11-20(13-21)18-5-9-24(29)10-6-18;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;1-13(2,3)18-12(17)16-14(4,5)11-7-6-10(8-11)9-15;2*1-2;/h7-10,12-15,17-19,21,27H,6,11,16,20H2,1-5H3,(H,36,38)(H,37,39);2*3-13,22,25,31H,14-16,30H2,1-2H3,(H,32,33);1-11H,(H,22,23);10-11H,6-9,15H2,1-5H3,(H,16,17);2*2H,1H3;1H/t21-,27?;2*22?,25-;;10-,11?;;;/m000.0.../s1
InChIKeyJDDUVMZOTANURG-ZFTMFFAGSA-N
XLogP24.54
TPSA343.84 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.00
LogP ≤ 524.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride with MolForge

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Related Compounds

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
tert-butyl (3R)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3R)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-[(3R)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 159818702
[(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
tert-butyl (3S)-3-benzamidopyrrolidine-1-carboxylate;tert-butyl N-[(2R)-4-[(3S)-3-benzamidopyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate;(3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;methane;N-[(3S)-pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 162171373
N-[[(2S,4S)-4-(aminomethyl)-1-methylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;bis(tert-butyl N-[[(1S,3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]methyl]carbamate);tert-butyl N-[[(3S,5S)-5-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]-1-methylpyrrolidin-3-yl]methyl]carbamate;methane;methanol;hydrochloride
CID 159517314
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
CID 160550369
bis(N-[[(1S,3S)-3-(aminomethyl)cyclopentyl]methyl]-3,5-bis(4-fluorophenyl)benzamide);[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;N-[[(2S,4R)-1-benzyl-4-ethylpyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide;3,5-bis(4-fluorophenyl)benzoic acid;methanol;hydrochloride
CID 160550370
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;hydrochloride
CID 161401242
bis(N-[[(1S,3R)-3-(aminomethyl)cyclopentyl]methyl]-2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanamide);[(2S,4S)-1-benzyl-4-ethylpyrrolidin-2-yl]methanamine;2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanoic acid;tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[2-[3,5-bis(4-fluorophenyl)phenyl]-2-methylpropanoyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate;methanol;hydrochloride
CID 161561438
N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid
CID 163485097
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide;3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid;trihydrochloride
CID 169428684

Frequently Asked Questions

What is the IUPAC name of bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride?
The IUPAC name of bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride (CID 158630077) is bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride.
What is the SMILES notation for bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride?
The canonical SMILES for bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride is CC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CN)C1.CC(C)(C)OC(=O)NC(C)(C)C1CC[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CC(C)(N)C1CN[C@H](CNC(=O)c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)C1.CO.CO.Cl.O=C(O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride?
The InChIKey is JDDUVMZOTANURG-ZFTMFFAGSA-N. The full InChI is InChI=1S/C33H38F2N2O3.2C27H29F2N3O.C19H12F2O2.C14H28N2O2.2CH4O.ClH/c1-32(2,3)40-31(39)37-33(4,5)27-11-6-21(16-27)20-36-30(38)26-18-24(22-7-12-28(34)13-8-22)17-25(19-26)23-9-14-29(35)15-10-23;2*1-27(2,30)22-14-25(31-15-22)16-32-26(33)21-12-19(17-3-7-23(28)8-4-17)11-20(13-21)18-5-9-24(29)10-6-18;20-17-5-1-12(2-6-17)14-9-15(11-16(10-14)19(22)23)13-3-7-18(21)8-4-13;1-13(2,3)18-12(17)16-14(4,5)11-7-6-10(8-11)9-15;2*1-2;/h7-10,12-15,17-19,21,27H,6,11,16,20H2,1-5H3,(H,36,38)(H,37,39);2*3-13,22,25,31H,14-16,30H2,1-2H3,(H,32,33);1-11H,(H,22,23);10-11H,6-9,15H2,1-5H3,(H,16,17);2*2H,1H3;1H/t21-,27?;2*22?,25-;;10-,11?;;;/m000.0.../s1.
What are the key properties of bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride?
bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride has a molecular weight of 2115.00 g/mol, XLogP of 24.54, 25 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(2S)-4-(2-aminopropan-2-yl)pyrrolidin-2-yl]methyl]-3,5-bis(4-fluorophenyl)benzamide);3,5-bis(4-fluorophenyl)benzoic acid;tert-butyl N-[2-[(3S)-3-(aminomethyl)cyclopentyl]propan-2-yl]carbamate;tert-butyl N-[2-[(3S)-3-[[[3,5-bis(4-fluorophenyl)benzoyl]amino]methyl]cyclopentyl]propan-2-yl]carbamate;methanol;hydrochloride is sourced from PubChem (CID 158630077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).