(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

C131H172N28O15S5 — CID 158286185

IUPAC(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)NC1CCC[C@@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1sncc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S.C27H38N6O3.C26H36N6O3.C25H33N5O3S2.C21H26N6O3S2/c1-3-21(2)28(38)34-27(23-15-8-5-9-16-23)32(40)37-20-12-18-25(37)29(39)36-31-26(22-13-6-4-7-14-22)35-30(41-31)24-17-10-11-19-33-24;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-18(27-2)24(33)30-23(19-10-5-3-6-11-19)26(35)31-17-9-14-21(31)25(34)29-22-15-16-28-32(22)20-12-7-4-8-13-20;1-16(26-2)22(31)28-21(18-11-7-4-8-12-18)25(33)30-15-34-14-20(30)23(32)29-24-19(13-27-35-24)17-9-5-3-6-10-17;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13/h4,6-7,10-11,13-14,17,19,21,23,25,27H,3,5,8-9,12,15-16,18,20H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);4,7-8,12-13,15-16,18-19,21,23,27H,3,5-6,9-11,14,17H2,1-2H3,(H,29,34)(H,30,33);3,5-6,9-10,13,16,18,20-21,26H,4,7-8,11-12,14-15H2,1-2H3,(H,28,31)(H,29,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t21-,25+,27+;2*18-,21-,23-;16-,20-,21-;12-,14?,15-,16-/m10000/s1
InChIKeyGKUQVBSRXPJHGT-LQKGRZNESA-N
MW2539.33 g/mol
LogP16.39
Rot. Bonds39

About (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 158286185) has the molecular formula C131H172N28O15S5 and a molecular weight of 2539.33 g/mol. Its IUPAC name is (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID158286185
Molecular FormulaC131H172N28O15S5
Molecular Weight2539.33 g/mol
Exact Mass2537.22
IUPAC Name(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)NC1CCC[C@@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1sncc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C32H39N5O3S.C27H38N6O3.C26H36N6O3.C25H33N5O3S2.C21H26N6O3S2/c1-3-21(2)28(38)34-27(23-15-8-5-9-16-23)32(40)37-20-12-18-25(37)29(39)36-31-26(22-13-6-4-7-14-22)35-30(41-31)24-17-10-11-19-33-24;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-18(27-2)24(33)30-23(19-10-5-3-6-11-19)26(35)31-17-9-14-21(31)25(34)29-22-15-16-28-32(22)20-12-7-4-8-13-20;1-16(26-2)22(31)28-21(18-11-7-4-8-12-18)25(33)30-15-34-14-20(30)23(32)29-24-19(13-27-35-24)17-9-5-3-6-10-17;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13/h4,6-7,10-11,13-14,17,19,21,23,25,27H,3,5,8-9,12,15-16,18,20H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);4,7-8,12-13,15-16,18-19,21,23,27H,3,5-6,9-11,14,17H2,1-2H3,(H,29,34)(H,30,33);3,5-6,9-10,13,16,18,20-21,26H,4,7-8,11-12,14-15H2,1-2H3,(H,28,31)(H,29,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t21-,25+,27+;2*18-,21-,23-;16-,20-,21-;12-,14?,15-,16-/m10000/s1
InChIKeyGKUQVBSRXPJHGT-LQKGRZNESA-N
XLogP16.39
TPSA551.62 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002539.33
LogP ≤ 516.39
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Analyze (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 157201371
CID 157201371
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide)
CID 157201852
(2S)-1-[(2S)-2-cyclohexyl-2-[(5-hydroxy-2-methylpentanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[2-(2-fluorophenyl)pyrazol-3-yl]pyrrolidine-2-carboxamide;(2S)-N-[(2S,3S)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-(methylamino)propanamide;(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-thiophen-3-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157400000
(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-5-phenyl-1,3-thiazol-4-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-(2,2-dimethylpropanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 157673548
(3R,9aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-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-(2,2-dimethylpropanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 158703312
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-cyclopentyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-(4-hydroxycyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 158733215
(3R,9aR)-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(3R,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-N-(5-methyl-2-phenylpyrazol-3-yl)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-N-(2-amino-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-5-phenyl-1,3-thiazol-4-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-(2,2-dimethylpropanoylamino)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 158941410
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(1-methyl-3-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyl-2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 158992644
(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide);(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide
CID 159772603
N-[[3-[[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide;N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]benzamide
CID 159887946
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 160046388
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 160085154

Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 158286185) is (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccccn2)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)NC1CCC[C@@H]2SC[C@@H](C(=O)Nc3snnc3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c(C)c1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1sncc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is GKUQVBSRXPJHGT-LQKGRZNESA-N. The full InChI is InChI=1S/C32H39N5O3S.C27H38N6O3.C26H36N6O3.C25H33N5O3S2.C21H26N6O3S2/c1-3-21(2)28(38)34-27(23-15-8-5-9-16-23)32(40)37-20-12-18-25(37)29(39)36-31-26(22-13-6-4-7-14-22)35-30(41-31)24-17-10-11-19-33-24;1-17-22(19-11-6-4-7-12-19)24(32-31-17)30-26(35)21-15-10-16-33(21)27(36)23(20-13-8-5-9-14-20)29-25(34)18(2)28-3;1-18(27-2)24(33)30-23(19-10-5-3-6-11-19)26(35)31-17-9-14-21(31)25(34)29-22-15-16-28-32(22)20-12-7-4-8-13-20;1-16(26-2)22(31)28-21(18-11-7-4-8-12-18)25(33)30-15-34-14-20(30)23(32)29-24-19(13-27-35-24)17-9-5-3-6-10-17;1-12(22-2)18(28)23-14-9-6-10-16-27(21(14)30)15(11-31-16)19(29)24-20-17(25-26-32-20)13-7-4-3-5-8-13/h4,6-7,10-11,13-14,17,19,21,23,25,27H,3,5,8-9,12,15-16,18,20H2,1-2H3,(H,34,38)(H,36,39);4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);4,7-8,12-13,15-16,18-19,21,23,27H,3,5-6,9-11,14,17H2,1-2H3,(H,29,34)(H,30,33);3,5-6,9-10,13,16,18,20-21,26H,4,7-8,11-12,14-15H2,1-2H3,(H,28,31)(H,29,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t21-,25+,27+;2*18-,21-,23-;16-,20-,21-;12-,14?,15-,16-/m10000/s1.
What are the key properties of (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?
(3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2539.33 g/mol, XLogP of 16.39, 39 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(4-phenylthiadiazol-5-yl)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(4R)-3-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-thiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-2-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158286185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).