(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

C117H158F3N14O13S6+ — CID 158505530

IUPAC(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](C)O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H45N3O3S.C29H36F3N3O3S.C28H38N4O4S2.C28H38N4O3S2/c1-6-21(2)28(36)33-27(23-16-11-8-12-17-23)31(38)35-19-13-18-25(35)29(37)34-30-24(22-14-9-7-10-15-22)20-26(39-30)32(3,4)5;1-3-18(2)26(36)34-24(20-13-8-5-9-14-20)28(38)35-16-10-15-22(35)27(37)33-21-17-39-25(29(30,31)32)23(21)19-11-6-4-7-12-19;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(19-12-7-5-8-13-19)30-28(37-26)38(3)36;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(30-28(36-3)37-26)19-12-7-5-8-13-19/h7,9-10,14-15,20-21,23,25,27H,6,8,11-13,16-19H2,1-5H3,(H,33,36)(H,34,37);4,6-7,11-12,17-18,20,22,24H,3,5,8-10,13-16H2,1-2H3,(H,33,37)(H,34,36);5,7-8,12-13,18,20-21,23,36H,4,6,9-11,14-17H2,1-3H3,(H-,29,31,33,34);5,7-8,12-13,18,20-21,23H,4,6,9-11,14-17H2,1-3H3,(H,29,33)(H,31,34)/p+1/t21-,25+,27+;18-,22+,24+;18-,21+,23+,38?;18-,21+,23+/m1111/s1
InChIKeyHKKNXTNIVYLQTM-QRYRFYKZSA-O
MW2218.03 g/mol
LogP23.73
Rot. Bonds34

About (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

(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 (PubChem CID 158505530) has the molecular formula C117H158F3N14O13S6+ and a molecular weight of 2218.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158505530
Molecular FormulaC117H158F3N14O13S6+
Molecular Weight2218.03 g/mol
Exact Mass2216.04
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc([S+](C)O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H45N3O3S.C29H36F3N3O3S.C28H38N4O4S2.C28H38N4O3S2/c1-6-21(2)28(36)33-27(23-16-11-8-12-17-23)31(38)35-19-13-18-25(35)29(37)34-30-24(22-14-9-7-10-15-22)20-26(39-30)32(3,4)5;1-3-18(2)26(36)34-24(20-13-8-5-9-14-20)28(38)35-16-10-15-22(35)27(37)33-21-17-39-25(29(30,31)32)23(21)19-11-6-4-7-12-19;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(19-12-7-5-8-13-19)30-28(37-26)38(3)36;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(30-28(36-3)37-26)19-12-7-5-8-13-19/h7,9-10,14-15,20-21,23,25,27H,6,8,11-13,16-19H2,1-5H3,(H,33,36)(H,34,37);4,6-7,11-12,17-18,20,22,24H,3,5,8-10,13-16H2,1-2H3,(H,33,37)(H,34,36);5,7-8,12-13,18,20-21,23,36H,4,6,9-11,14-17H2,1-3H3,(H-,29,31,33,34);5,7-8,12-13,18,20-21,23H,4,6,9-11,14-17H2,1-3H3,(H,29,33)(H,31,34)/p+1/t21-,25+,27+;18-,22+,24+;18-,21+,23+,38?;18-,21+,23+/m1111/s1
InChIKeyHKKNXTNIVYLQTM-QRYRFYKZSA-O
XLogP23.73
TPSA360.05 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.03
LogP ≤ 523.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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-[[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(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)-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
(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-[[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)(C)C)cc1-c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(SC)nc1-c1ccccc1)C1CCCCC1.CC[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-[[(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?
The InChIKey is HKKNXTNIVYLQTM-QRYRFYKZSA-O. The full InChI is InChI=1S/C32H45N3O3S.C29H36F3N3O3S.C28H38N4O4S2.C28H38N4O3S2/c1-6-21(2)28(36)33-27(23-16-11-8-12-17-23)31(38)35-19-13-18-25(35)29(37)34-30-24(22-14-9-7-10-15-22)20-26(39-30)32(3,4)5;1-3-18(2)26(36)34-24(20-13-8-5-9-14-20)28(38)35-16-10-15-22(35)27(37)33-21-17-39-25(29(30,31)32)23(21)19-11-6-4-7-12-19;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(19-12-7-5-8-13-19)30-28(37-26)38(3)36;1-4-18(2)24(33)29-23(20-14-9-6-10-15-20)27(35)32-17-11-16-21(32)25(34)31-26-22(30-28(36-3)37-26)19-12-7-5-8-13-19/h7,9-10,14-15,20-21,23,25,27H,6,8,11-13,16-19H2,1-5H3,(H,33,36)(H,34,37);4,6-7,11-12,17-18,20,22,24H,3,5,8-10,13-16H2,1-2H3,(H,33,37)(H,34,36);5,7-8,12-13,18,20-21,23,36H,4,6,9-11,14-17H2,1-3H3,(H-,29,31,33,34);5,7-8,12-13,18,20-21,23H,4,6,9-11,14-17H2,1-3H3,(H,29,33)(H,31,34)/p+1/t21-,25+,27+;18-,22+,24+;18-,21+,23+,38?;18-,21+,23+/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 2218.03 g/mol, XLogP of 23.73, 34 rotatable bonds, 9 hydrogen bond donors, and 20 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-[[(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 is sourced from PubChem (CID 158505530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).