(2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C114H139Br2N19O10S4 — CID 157308139

About (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 157308139) has the molecular formula C114H139Br2N19O10S4 and a molecular weight of 2223.56 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 157308139
• Molecular Formula: C114H139Br2N19O10S4
• Molecular Weight: 2223.56 g/mol
• Exact Mass: 2219.82
• IUPAC Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)cc3ccccn23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCCCC1.CC[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(-c2cc3nncn3c3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C29H35BrN4O2S.C29H38N4O2S.C28H33BrN4O3S.C28H33N7O3S/c1-3-18(2)27(35)33-26(19-10-5-4-6-11-19)29(36)34-15-9-14-24(34)28-32-23(17-37-28)21-16-25(30)31-22-13-8-7-12-20(21)22;1-4-19(2)27(34)31-25(21-11-6-5-7-12-21)29(35)33-16-10-14-24(33)28-30-23(18-36-28)26-20(3)17-22-13-8-9-15-32(22)26;1-3-17(2)26(34)32-25(18-10-13-36-14-11-18)28(35)33-12-6-9-23(33)27-31-22(16-37-27)20-15-24(29)30-21-8-5-4-7-19(20)21;1-17(29-2)26(36)32-25(18-9-12-38-13-10-18)28(37)34-11-5-8-23(34)27-31-21(15-39-27)20-14-24-33-30-16-35(24)22-7-4-3-6-19(20)22/h7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);8-9,13,15,17-19,21,24-25H,4-7,10-12,14,16H2,1-3H3,(H,31,34);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,32,34);3-4,6-7,14-18,23,25,29H,5,8-13H2,1-2H3,(H,32,36)/t18-,24+,26+;19-,24+,25+;17-,23+,25+;17-,23-,25-/m1110/s1
• InChIKey: BCSRKXHSZLFKEJ-IUOSLVSKSA-N
• XLogP: 21.97
• TPSA: 340.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2223.56
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 157308139) is (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)cc3ccccn23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCCCC1.CC[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(-c2cc3nncn3c3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is BCSRKXHSZLFKEJ-IUOSLVSKSA-N. The full InChI is InChI=1S/C29H35BrN4O2S.C29H38N4O2S.C28H33BrN4O3S.C28H33N7O3S/c1-3-18(2)27(35)33-26(19-10-5-4-6-11-19)29(36)34-15-9-14-24(34)28-32-23(17-37-28)21-16-25(30)31-22-13-8-7-12-20(21)22;1-4-19(2)27(34)31-25(21-11-6-5-7-12-21)29(35)33-16-10-14-24(33)28-30-23(18-36-28)26-20(3)17-22-13-8-9-15-32(22)26;1-3-17(2)26(34)32-25(18-10-13-36-14-11-18)28(35)33-12-6-9-23(33)27-31-22(16-37-27)20-15-24(29)30-21-8-5-4-7-19(20)21;1-17(29-2)26(36)32-25(18-9-12-38-13-10-18)28(37)34-11-5-8-23(34)27-31-21(15-39-27)20-14-24-33-30-16-35(24)22-7-4-3-6-19(20)22/h7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);8-9,13,15,17-19,21,24-25H,4-7,10-12,14,16H2,1-3H3,(H,31,34);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,32,34);3-4,6-7,14-18,23,25,29H,5,8-13H2,1-2H3,(H,32,36)/t18-,24+,26+;19-,24+,25+;17-,23+,25+;17-,23-,25-/m1110/s1.

What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

(2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2223.56 g/mol, XLogP of 21.97, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(2-bromoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 157308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).