(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C141H179ClF15N23O13S — CID 161244094

IUPAC(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CN1CCCC1)Cc1cccc(Cl)c1.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1cnccn1)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S.C21H26FN3O.C20H23F6N3O2.C20H26F3N3O2.C19H28ClN3O.C19H24F3N3O2.C19H24FN5O/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24;22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-10-19(25)15-24-18-8-2-1-3-9-18;21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26;1-25(20(28)12-4-5-12)11-15-3-2-6-26(15)19(27)9-14(24)7-13-8-17(22)18(23)10-16(13)21;20-16-6-3-5-15(11-16)12-17(21)13-19(24)23-10-4-7-18(23)14-22-8-1-2-9-22;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;20-17-6-2-1-4-14(17)10-15(21)11-19(26)25-9-3-5-16(25)12-24-18-13-22-7-8-23-18/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29);1-5,7-9,11,17,19,24H,6,10,12-15,23H2;7,9,12-13H,1-6,8,10,27H2,(H,28,31);8,10,12,14-15H,2-7,9,11,24H2,1H3;3,5-6,11,17-18H,1-2,4,7-10,12-14,21H2;7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);1-2,4,6-8,13,15-16H,3,5,9-12,21H2,(H,23,24)/t17-,18+;17-,19+;12-,13+;14-,15+;17-,18+;13-,14+;15-,16+/m1111111/s1
InChIKeyVAJXHTBSAURENX-LFTKXNBNSA-N
MW2756.62 g/mol
LogP16.68
Rot. Bonds49

About (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 161244094) has the molecular formula C141H179ClF15N23O13S and a molecular weight of 2756.62 g/mol. Its IUPAC name is (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID161244094
Molecular FormulaC141H179ClF15N23O13S
Molecular Weight2756.62 g/mol
Exact Mass2754.32
IUPAC Name(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CN1CCCC1)Cc1cccc(Cl)c1.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1cnccn1)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S.C21H26FN3O.C20H23F6N3O2.C20H26F3N3O2.C19H28ClN3O.C19H24F3N3O2.C19H24FN5O/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24;22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-10-19(25)15-24-18-8-2-1-3-9-18;21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26;1-25(20(28)12-4-5-12)11-15-3-2-6-26(15)19(27)9-14(24)7-13-8-17(22)18(23)10-16(13)21;20-16-6-3-5-15(11-16)12-17(21)13-19(24)23-10-4-7-18(23)14-22-8-1-2-9-22;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;20-17-6-2-1-4-14(17)10-15(21)11-19(26)25-9-3-5-16(25)12-24-18-13-22-7-8-23-18/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29);1-5,7-9,11,17,19,24H,6,10,12-15,23H2;7,9,12-13H,1-6,8,10,27H2,(H,28,31);8,10,12,14-15H,2-7,9,11,24H2,1H3;3,5-6,11,17-18H,1-2,4,7-10,12-14,21H2;7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);1-2,4,6-8,13,15-16H,3,5,9-12,21H2,(H,23,24)/t17-,18+;17-,19+;12-,13+;14-,15+;17-,18+;13-,14+;15-,16+/m1111111/s1
InChIKeyVAJXHTBSAURENX-LFTKXNBNSA-N
XLogP16.68
TPSA519.14 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002756.62
LogP ≤ 516.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 161244094) is (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CN1CCCC1)Cc1cccc(Cl)c1.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1(C(F)(F)F)CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccccc1)Cc1ccccc1F.N[C@@H](CC(=O)N1CCC[C@H]1CNc1cnccn1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is VAJXHTBSAURENX-LFTKXNBNSA-N. The full InChI is InChI=1S/C23H28FN3O4S.C21H26FN3O.C20H23F6N3O2.C20H26F3N3O2.C19H28ClN3O.C19H24F3N3O2.C19H24FN5O/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24;22-20-11-5-4-7-16(20)13-17(23)14-21(26)25-12-6-10-19(25)15-24-18-8-2-1-3-9-18;21-14-9-16(23)15(22)7-11(14)6-12(27)8-17(30)29-5-1-2-13(29)10-28-18(31)19(3-4-19)20(24,25)26;1-25(20(28)12-4-5-12)11-15-3-2-6-26(15)19(27)9-14(24)7-13-8-17(22)18(23)10-16(13)21;20-16-6-3-5-15(11-16)12-17(21)13-19(24)23-10-4-7-18(23)14-22-8-1-2-9-22;20-15-9-17(22)16(21)7-12(15)6-13(23)8-18(26)25-5-1-2-14(25)10-24-19(27)11-3-4-11;20-17-6-2-1-4-14(17)10-15(21)11-19(26)25-9-3-5-16(25)12-24-18-13-22-7-8-23-18/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29);1-5,7-9,11,17,19,24H,6,10,12-15,23H2;7,9,12-13H,1-6,8,10,27H2,(H,28,31);8,10,12,14-15H,2-7,9,11,24H2,1H3;3,5-6,11,17-18H,1-2,4,7-10,12-14,21H2;7,9,11,13-14H,1-6,8,10,23H2,(H,24,27);1-2,4,6-8,13,15-16H,3,5,9-12,21H2,(H,23,24)/t17-,18+;17-,19+;12-,13+;14-,15+;17-,18+;13-,14+;15-,16+/m1111111/s1.
What are the key properties of (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
(3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 2756.62 g/mol, XLogP of 16.68, 49 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(3-chlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide;(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-[(pyrazin-2-ylamino)methyl]pyrrolidin-1-yl]butan-1-one;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]cyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanecarboxamide;N-[[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 161244094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).