(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide

C125H170N30O16S2 — CID 159111230

IUPAC(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide
SMILESCN[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)Nc1[nH]ncc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1oncc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H38N6O3.C26H36N6O3.C26H35N5O4.C25H35N7O3.C21H26N6O3S2/c1-18-17-23(33(31-18)21-13-8-5-9-14-21)29-26(35)22-15-10-16-32(22)27(36)24(20-11-6-4-7-12-20)30-25(34)19(2)28-3;1-17(27-2)24(33)29-22(19-12-7-4-8-13-19)26(35)32-15-9-14-21(32)25(34)30-23-20(16-28-31-23)18-10-5-3-6-11-18;1-17(27-2)23(32)29-22(19-12-7-4-8-13-19)26(34)31-15-9-14-21(31)24(33)30-25-20(16-28-35-25)18-10-5-3-6-11-18;1-17(26-2)23(33)29-22(18-10-5-3-6-11-18)25(35)31-15-9-14-20(31)24(34)28-21-16-27-30-32(21)19-12-7-4-8-13-19;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/h5,8-9,13-14,17,19-20,22,24,28H,4,6-7,10-12,15-16H2,1-3H3,(H,29,35)(H,30,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,33)(H2,28,30,31,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,32)(H,30,33);4,7-8,12-13,16-18,20,22,26H,3,5-6,9-11,14-15H2,1-2H3,(H,28,34)(H,29,33);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t19-,22-,24-;2*17-,21-,22-;17-,20-,22-;12-,14?,15-,16+/m00000/s1
InChIKeyKENDDBJQUHMUMF-RVPCSZMLSA-N
MW2413.06 g/mol
LogP11.97
Rot. Bonds38

About (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide

(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 159111230) has the molecular formula C125H170N30O16S2 and a molecular weight of 2413.06 g/mol. Its IUPAC name is (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID159111230
Molecular FormulaC125H170N30O16S2
Molecular Weight2413.06 g/mol
Exact Mass2411.29
IUPAC Name(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide
SMILESCN[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)Nc1[nH]ncc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1oncc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H38N6O3.C26H36N6O3.C26H35N5O4.C25H35N7O3.C21H26N6O3S2/c1-18-17-23(33(31-18)21-13-8-5-9-14-21)29-26(35)22-15-10-16-32(22)27(36)24(20-11-6-4-7-12-20)30-25(34)19(2)28-3;1-17(27-2)24(33)29-22(19-12-7-4-8-13-19)26(35)32-15-9-14-21(32)25(34)30-23-20(16-28-31-23)18-10-5-3-6-11-18;1-17(27-2)23(32)29-22(19-12-7-4-8-13-19)26(34)31-15-9-14-21(31)24(33)30-25-20(16-28-35-25)18-10-5-3-6-11-18;1-17(26-2)23(33)29-22(18-10-5-3-6-11-18)25(35)31-15-9-14-20(31)24(34)28-21-16-27-30-32(21)19-12-7-4-8-13-19;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/h5,8-9,13-14,17,19-20,22,24,28H,4,6-7,10-12,15-16H2,1-3H3,(H,29,35)(H,30,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,33)(H2,28,30,31,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,32)(H,30,33);4,7-8,12-13,16-18,20,22,26H,3,5-6,9-11,14-15H2,1-2H3,(H,28,34)(H,29,33);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t19-,22-,24-;2*17-,21-,22-;17-,20-,22-;12-,14?,15-,16+/m00000/s1
InChIKeyKENDDBJQUHMUMF-RVPCSZMLSA-N
XLogP11.97
TPSA581.72 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002413.06
LogP ≤ 511.97
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-(3-cyanophenyl)thiadiazol-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-(3-methyl-4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 159510970
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide
CID 158782854
(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
(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-1H-pyrrol-2-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide
CID 162080952

Frequently Asked Questions

What is the IUPAC name of (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide (CID 159111230) is (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide is 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)Nc1[nH]ncc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnnn1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1oncc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is KENDDBJQUHMUMF-RVPCSZMLSA-N. The full InChI is InChI=1S/C27H38N6O3.C26H36N6O3.C26H35N5O4.C25H35N7O3.C21H26N6O3S2/c1-18-17-23(33(31-18)21-13-8-5-9-14-21)29-26(35)22-15-10-16-32(22)27(36)24(20-11-6-4-7-12-20)30-25(34)19(2)28-3;1-17(27-2)24(33)29-22(19-12-7-4-8-13-19)26(35)32-15-9-14-21(32)25(34)30-23-20(16-28-31-23)18-10-5-3-6-11-18;1-17(27-2)23(32)29-22(19-12-7-4-8-13-19)26(34)31-15-9-14-21(31)24(33)30-25-20(16-28-35-25)18-10-5-3-6-11-18;1-17(26-2)23(33)29-22(18-10-5-3-6-11-18)25(35)31-15-9-14-20(31)24(34)28-21-16-27-30-32(21)19-12-7-4-8-13-19;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/h5,8-9,13-14,17,19-20,22,24,28H,4,6-7,10-12,15-16H2,1-3H3,(H,29,35)(H,30,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,33)(H2,28,30,31,34);3,5-6,10-11,16-17,19,21-22,27H,4,7-9,12-15H2,1-2H3,(H,29,32)(H,30,33);4,7-8,12-13,16-18,20,22,26H,3,5-6,9-11,14-15H2,1-2H3,(H,28,34)(H,29,33);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t19-,22-,24-;2*17-,21-,22-;17-,20-,22-;12-,14?,15-,16+/m00000/s1.
What are the key properties of (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide?
(3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 2413.06 g/mol, XLogP of 11.97, 38 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aR)-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-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyltriazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 159111230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).