tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid

C116H123F9N16O14 — CID 159284030

IUPACtert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N6O5.C40H43F3N6O5.C32H29F3N4O4/c1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5;1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55);6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)/t38-;35-;/m00./s1
InChIKeyKZGXNXRPJFDTNY-WOAGFXSUSA-N
MW2136.34 g/mol
LogP20.58
Rot. Bonds38

About tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 159284030) has the molecular formula C116H123F9N16O14 and a molecular weight of 2136.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID159284030
Molecular FormulaC116H123F9N16O14
Molecular Weight2136.34 g/mol
Exact Mass2134.93
IUPAC Nametert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N6O5.C40H43F3N6O5.C32H29F3N4O4/c1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5;1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55);6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)/t38-;35-;/m00./s1
InChIKeyKZGXNXRPJFDTNY-WOAGFXSUSA-N
XLogP20.58
TPSA370.99 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.34
LogP ≤ 520.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218
3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoic acid
CID 66586784
3-((4-(Diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzoic acid
CID 66586873
(S)-1-(2-(3-((4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl) pyridin-2-yl)phenyl)carbamoyl)-N-methylbenzamido)ethyl)pyrrolidine-2-carboxylic acid
CID 66586892
Tert-butyl 3-((4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl) pyridin-2-yl)phenyl)carbamoyl)benzoate
CID 66586978
3-[[Methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
CID 66587941
1-(3-((4-(Piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzyl)-1H-indole-4-carboxylic acid
CID 66588121
1-[2-[[3-[[4-(Diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 77149065
(S)-tert-butyl 1-(2-(3-((4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl) carbamoyl)pyridin-2-yl)phenyl)carbamoyl)-N-methylbenzamido)ethyl)pyrrolidine-2-carboxylate
CID 86705978
2-[2-[2-[2-[2-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate
CID 89927750
Tert-butyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
CID 89928095
3-[[4-Piperidin-1-yl-2-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]pyridin-2-yl]phenyl]carbamoyl]benzoic acid
CID 89936683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid (CID 159284030) is tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCC[C@H]3C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KZGXNXRPJFDTNY-WOAGFXSUSA-N. The full InChI is InChI=1S/C44H51F3N6O5.C40H43F3N6O5.C32H29F3N4O4/c1-7-52(8-2)34-17-18-36(35(27-34)37-26-31(19-20-48-37)39(54)49-28-29-12-9-15-33(24-29)44(45,46)47)50-40(55)30-13-10-14-32(25-30)41(56)51(6)22-23-53-21-11-16-38(53)42(57)58-43(3,4)5;1-4-48(5-2)31-14-15-33(32(24-31)34-23-28(16-17-44-34)36(50)45-25-26-9-6-12-30(21-26)40(41,42)43)46-37(51)27-10-7-11-29(22-27)38(52)47(3)19-20-49-18-8-13-35(49)39(53)54;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h9-10,12-15,17-20,24-27,38H,7-8,11,16,21-23,28H2,1-6H3,(H,49,54)(H,50,55);6-7,9-12,14-17,21-24,35H,4-5,8,13,18-20,25H2,1-3H3,(H,45,50)(H,46,51)(H,53,54);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)/t38-;35-;/m00./s1.
What are the key properties of tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2136.34 g/mol, XLogP of 20.58, 38 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159284030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).