(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

C103H140N24O13S4 — CID 158703312

About (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

(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 (PubChem CID 158703312) has the molecular formula C103H140N24O13S4 and a molecular weight of 2050.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158703312
• Molecular Formula: C103H140N24O13S4
• Molecular Weight: 2050.68 g/mol
• Exact Mass: 2048.99
• IUPAC Name: (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
• SMILES: CN[C@@H](C)C(=O)NC1CCC[C@@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(=O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C31H44N6O4S.C26H36N6O3S.2C23H30N6O3S/c1-19(32-5)25(38)33-24(21-15-10-7-11-16-21)28(40)37-18-12-17-22(37)26(39)35-27-23(20-13-8-6-9-14-20)34-30(42-27)36-29(41)31(2,3)4;1-16(28-2)22(33)29-21(18-12-7-4-8-13-18)25(35)32-15-9-14-19(32)23(34)31-24-20(30-26(27)36-24)17-10-5-3-6-11-17;2*1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h6,8-9,13-14,19,21-22,24,32H,7,10-12,15-18H2,1-5H3,(H,33,38)(H,35,39)(H,34,36,41);3,5-6,10-11,16,18-19,21,28H,4,7-9,12-15H2,1-2H3,(H2,27,30)(H,29,33)(H,31,34);2*4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t19-,22-,24-;16-,19-,21-;15-,17?,18-,20+;15-,17?,18-,20-/m0000/s1
• InChIKey: IHUVQCOFEZTUGB-YODGCLKKSA-N
• XLogP: 10.72
• TPSA: 478.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.68
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN[C@@H](C)C(=O)NC1CCC[C@@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)NC1CCC[C@H]2SC[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(N)nc1-c1ccccc1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(NC(=O)C(C)(C)C)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (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?

The InChIKey is IHUVQCOFEZTUGB-YODGCLKKSA-N. The full InChI is InChI=1S/C31H44N6O4S.C26H36N6O3S.2C23H30N6O3S/c1-19(32-5)25(38)33-24(21-15-10-7-11-16-21)28(40)37-18-12-17-22(37)26(39)35-27-23(20-13-8-6-9-14-20)34-30(42-27)36-29(41)31(2,3)4;1-16(28-2)22(33)29-21(18-12-7-4-8-13-18)25(35)32-15-9-14-19(32)23(34)31-24-20(30-26(27)36-24)17-10-5-3-6-11-17;2*1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h6,8-9,13-14,19,21-22,24,32H,7,10-12,15-18H2,1-5H3,(H,33,38)(H,35,39)(H,34,36,41);3,5-6,10-11,16,18-19,21,28H,4,7-9,12-15H2,1-2H3,(H2,27,30)(H,29,33)(H,31,34);2*4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t19-,22-,24-;16-,19-,21-;15-,17?,18-,20+;15-,17?,18-,20-/m0000/s1.

What are the key properties of (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?

(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 has a molecular weight of 2050.68 g/mol, XLogP of 10.72, 29 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158703312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).