(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium

C113H154F3N18O13S6+ — CID 159331917

IUPAC(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](C)O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H44N4O3S.C28H35F3N4O3S.C27H37N5O4S2.C27H37N5O3S2/c1-20(32-5)27(36)33-26(22-15-10-7-11-16-22)30(38)35-18-12-17-24(35)28(37)34-29-23(21-13-8-6-9-14-21)19-25(39-29)31(2,3)4;1-17(32-2)25(36)34-23(19-12-7-4-8-13-19)27(38)35-15-9-14-21(35)26(37)33-20-16-39-24(28(29,30)31)22(20)18-10-5-3-6-11-18;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(18-11-6-4-7-12-18)30-27(37-25)38(3)36;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(36-3)37-25)18-11-6-4-7-12-18/h6,8-9,13-14,19-20,22,24,26,32H,7,10-12,15-18H2,1-5H3,(H,33,36)(H,34,37);3,5-6,10-11,16-17,19,21,23,32H,4,7-9,12-15H2,1-2H3,(H,33,37)(H,34,36);4,6-7,11-12,17,19-20,22,28,36H,5,8-10,13-16H2,1-3H3,(H-,29,31,33,34);4,6-7,11-12,17,19-20,22,28H,5,8-10,13-16H2,1-3H3,(H,29,33)(H,31,34)/p+1/t20-,24-,26-;17-,21-,23-;17-,20-,22-,38?;17-,20-,22-/m0000/s1
InChIKeyLFBHCKUPIQCCMH-FDNCUQLCSA-O
MW2221.98 g/mol
LogP17.98
Rot. Bonds34

About (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium

(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium (PubChem CID 159331917) has the molecular formula C113H154F3N18O13S6+ and a molecular weight of 2221.98 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
PubChem CID159331917
Molecular FormulaC113H154F3N18O13S6+
Molecular Weight2221.98 g/mol
Exact Mass2220.02
IUPAC Name(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](C)O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H44N4O3S.C28H35F3N4O3S.C27H37N5O4S2.C27H37N5O3S2/c1-20(32-5)27(36)33-26(22-15-10-7-11-16-22)30(38)35-18-12-17-24(35)28(37)34-29-23(21-13-8-6-9-14-21)19-25(39-29)31(2,3)4;1-17(32-2)25(36)34-23(19-12-7-4-8-13-19)27(38)35-15-9-14-21(35)26(37)33-20-16-39-24(28(29,30)31)22(20)18-10-5-3-6-11-18;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(18-11-6-4-7-12-18)30-27(37-25)38(3)36;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(36-3)37-25)18-11-6-4-7-12-18/h6,8-9,13-14,19-20,22,24,26,32H,7,10-12,15-18H2,1-5H3,(H,33,36)(H,34,37);3,5-6,10-11,16-17,19,21,23,32H,4,7-9,12-15H2,1-2H3,(H,33,37)(H,34,36);4,6-7,11-12,17,19-20,22,28,36H,5,8-10,13-16H2,1-3H3,(H-,29,31,33,34);4,6-7,11-12,17,19-20,22,28H,5,8-10,13-16H2,1-3H3,(H,29,33)(H,31,34)/p+1/t20-,24-,26-;17-,21-,23-;17-,20-,22-,38?;17-,20-,22-/m0000/s1
InChIKeyLFBHCKUPIQCCMH-FDNCUQLCSA-O
XLogP17.98
TPSA408.17 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002221.98
LogP ≤ 517.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium with MolForge

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Related Compounds

(3R,9aR)-2,2-dimethyl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(3R,9aS)-2,2-dimethyl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide
CID 158160442
(2S)-N-(2-tert-butyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 158161869
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 158505530
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide
CID 158696000
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[7-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4,4-dimethyl-7-oxoheptanoyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 58208741
5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[11-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]undecyl]-4-phenyl-1,3-thiazole-2-carboxamide
CID 88968089
5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-4-phenyl-1,3-thiazole-2-carboxamide
CID 88968142
5-[[1-[(2R)-2-cyclohexyl-2-[[(2R)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[[4-[[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]methyl]phenyl]methyl]-4-phenyl-1,3-thiazole-2-carboxamide
CID 88968217
5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[7-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]heptyl]-4-phenyl-1,3-thiazole-2-carboxamide
CID 88968218
N-[2-[1-[3-[acetyl-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl]amino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 89228374
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[1-[3-[3-[1-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]ethenylamino]propyl-methylamino]propylamino]ethenyl]-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 89228380
N-[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropyl]-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carboxamide
CID 145508173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium?
The IUPAC name of (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium (CID 159331917) is (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium.
What is the SMILES notation for (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium?
The canonical SMILES for (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](C)O)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium?
The InChIKey is LFBHCKUPIQCCMH-FDNCUQLCSA-O. The full InChI is InChI=1S/C31H44N4O3S.C28H35F3N4O3S.C27H37N5O4S2.C27H37N5O3S2/c1-20(32-5)27(36)33-26(22-15-10-7-11-16-22)30(38)35-18-12-17-24(35)28(37)34-29-23(21-13-8-6-9-14-21)19-25(39-29)31(2,3)4;1-17(32-2)25(36)34-23(19-12-7-4-8-13-19)27(38)35-15-9-14-21(35)26(37)33-20-16-39-24(28(29,30)31)22(20)18-10-5-3-6-11-18;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(18-11-6-4-7-12-18)30-27(37-25)38(3)36;1-17(28-2)23(33)29-22(19-13-8-5-9-14-19)26(35)32-16-10-15-20(32)24(34)31-25-21(30-27(36-3)37-25)18-11-6-4-7-12-18/h6,8-9,13-14,19-20,22,24,26,32H,7,10-12,15-18H2,1-5H3,(H,33,36)(H,34,37);3,5-6,10-11,16-17,19,21,23,32H,4,7-9,12-15H2,1-2H3,(H,33,37)(H,34,36);4,6-7,11-12,17,19-20,22,28,36H,5,8-10,13-16H2,1-3H3,(H-,29,31,33,34);4,6-7,11-12,17,19-20,22,28H,5,8-10,13-16H2,1-3H3,(H,29,33)(H,31,34)/p+1/t20-,24-,26-;17-,21-,23-;17-,20-,22-,38?;17-,20-,22-/m0000/s1.
What are the key properties of (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium?
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium has a molecular weight of 2221.98 g/mol, XLogP of 17.98, 34 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium is sourced from PubChem (CID 159331917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).