(2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C109H132BrF2N23O11S4 — CID 157261758

About (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 157261758) has the molecular formula C109H132BrF2N23O11S4 and a molecular weight of 2186.57 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 157261758
• Molecular Formula: C109H132BrF2N23O11S4
• Molecular Weight: 2186.57 g/mol
• Exact Mass: 2183.85
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CNC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)nc3ccccn23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3nnnn3c3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C28H32F2N4O3S.C27H32BrN5O3S.C27H32N8O3S.C27H36N6O2S/c1-31-22(15-29)26(35)33-25(17-10-13-37-14-11-17)28(36)34-12-4-7-24(34)27-32-23(16-38-27)20-8-9-21(30)19-6-3-2-5-18(19)20;1-16(29-2)25(34)32-24(17-9-12-36-13-10-17)27(35)33-11-5-8-22(33)26-31-21(15-37-26)19-14-23(28)30-20-7-4-3-6-18(19)20;1-16(28-2)25(36)30-24(17-9-12-38-13-10-17)27(37)34-11-5-8-22(34)26-29-20(15-39-26)19-14-23-31-32-33-35(23)21-7-4-3-6-18(19)21;1-17-24(33-14-8-7-13-22(33)29-17)20-16-36-26(30-20)21-12-9-15-32(21)27(35)23(19-10-5-4-6-11-19)31-25(34)18(2)28-3/h2-3,5-6,8-9,16-17,22,24-25,31H,4,7,10-15H2,1H3,(H,33,35);3-4,6-7,14-17,22,24,29H,5,8-13H2,1-2H3,(H,32,34);3-4,6-7,14-17,22,24,28H,5,8-13H2,1-2H3,(H,30,36);7-8,13-14,16,18-19,21,23,28H,4-6,9-12,15H2,1-3H3,(H,31,34)/t22?,24-,25-;2*16-,22-,24-;18-,21-,23-/m0000/s1
• InChIKey: AXNSSPBJTXGCRV-GUFHSLKESA-N
• XLogP: 15.22
• TPSA: 398.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.57
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 157261758) is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is CNC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)nc3ccccn23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3nnnn3c3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is AXNSSPBJTXGCRV-GUFHSLKESA-N. The full InChI is InChI=1S/C28H32F2N4O3S.C27H32BrN5O3S.C27H32N8O3S.C27H36N6O2S/c1-31-22(15-29)26(35)33-25(17-10-13-37-14-11-17)28(36)34-12-4-7-24(34)27-32-23(16-38-27)20-8-9-21(30)19-6-3-2-5-18(19)20;1-16(29-2)25(34)32-24(17-9-12-36-13-10-17)27(35)33-11-5-8-22(33)26-31-21(15-37-26)19-14-23(28)30-20-7-4-3-6-18(19)20;1-16(28-2)25(36)30-24(17-9-12-38-13-10-17)27(37)34-11-5-8-22(34)26-29-20(15-39-26)19-14-23-31-32-33-35(23)21-7-4-3-6-18(19)21;1-17-24(33-14-8-7-13-22(33)29-17)20-16-36-26(30-20)21-12-9-15-32(21)27(35)23(19-10-5-4-6-11-19)31-25(34)18(2)28-3/h2-3,5-6,8-9,16-17,22,24-25,31H,4,7,10-15H2,1H3,(H,33,35);3-4,6-7,14-17,22,24,29H,5,8-13H2,1-2H3,(H,32,34);3-4,6-7,14-17,22,24,28H,5,8-13H2,1-2H3,(H,30,36);7-8,13-14,16,18-19,21,23,28H,4-6,9-12,15H2,1-3H3,(H,31,34)/t22?,24-,25-;2*16-,22-,24-;18-,21-,23-/m0000/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2186.57 g/mol, XLogP of 15.22, 29 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;3-fluoro-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 157261758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).