(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

C124H168N30O15S4 — CID 159772603

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;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

(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 (PubChem CID 159772603) has the molecular formula C124H168N30O15S4 and a molecular weight of 2447.17 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;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.

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;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
• PubChem CID: 159772603
• Molecular Formula: C124H168N30O15S4
• Molecular Weight: 2447.17 g/mol
• Exact Mass: 2445.22
• 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;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
• SMILES: 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)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)Nc1snnc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H38N6O3.2C26H36N6O3.C24H32N6O3S2.C21H26N6O3S2/c1-17-22(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;2*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;1-15(25-2)21(31)26-20(17-11-7-4-8-12-17)24(33)30-14-34-13-18(30)22(32)27-23-19(28-29-35-23)16-9-5-3-6-10-16;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/h4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);2*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);3,5-6,9-10,15,17-18,20,25H,4,7-8,11-14H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t3*18-,21-,23-;15-,18-,20-;12-,14?,15-,16-/m00000/s1
• InChIKey: NGHRFBLPQIUSJP-YUCWNFSRSA-N
• XLogP: 12.35
• TPSA: 568.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.17
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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;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?

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;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) 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;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.

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;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?

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;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 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)Nc1ccnn1-c1ccccc1)C1CCCCC1.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)Nc1snnc1-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;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?

The InChIKey is NGHRFBLPQIUSJP-YUCWNFSRSA-N. The full InChI is InChI=1S/C27H38N6O3.2C26H36N6O3.C24H32N6O3S2.C21H26N6O3S2/c1-17-22(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;2*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;1-15(25-2)21(31)26-20(17-11-7-4-8-12-17)24(33)30-14-34-13-18(30)22(32)27-23-19(28-29-35-23)16-9-5-3-6-10-16;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/h4,6-7,11-12,18,20-21,23,28H,5,8-10,13-16H2,1-3H3,(H,29,34)(H2,30,31,32,35);2*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);3,5-6,9-10,15,17-18,20,25H,4,7-8,11-14H2,1-2H3,(H,26,31)(H,27,32);3-5,7-8,12,14-16,22H,6,9-11H2,1-2H3,(H,23,28)(H,24,29)/t3*18-,21-,23-;15-,18-,20-;12-,14?,15-,16-/m00000/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;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?

(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 has a molecular weight of 2447.17 g/mol, XLogP of 12.35, 38 rotatable bonds, 16 hydrogen bond donors, and 33 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;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 is sourced from PubChem (CID 159772603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).