(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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C112H137Br2N21O10S4 — CID 159588255

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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 159588255) has the molecular formula C112H137Br2N21O10S4 and a molecular weight of 2225.54 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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 159588255
• Molecular Formula: C112H137Br2N21O10S4
• Molecular Weight: 2225.54 g/mol
• Exact Mass: 2221.81
• 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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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)nc3ccccn23)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(-c2cc3nnnn3c3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C29H35BrN4O2S.C28H33BrN4O3S.C28H37N5O2S.C27H32N8O3S/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;1-3-17(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;1-4-18(2)26(34)31-24(20-11-6-5-7-12-20)28(35)32-16-10-13-22(32)27-30-21(17-36-27)25-19(3)29-23-14-8-9-15-33(23)25;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/h7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,32,34);8-9,14-15,17-18,20,22,24H,4-7,10-13,16H2,1-3H3,(H,31,34);3-4,6-7,14-17,22,24,28H,5,8-13H2,1-2H3,(H,30,36)/t18-,24+,26+;17-,23+,25+;18-,22+,24+;16-,22-,24-/m1110/s1
• InChIKey: MJXCZRPKTTVJEE-MQZKSNLSSA-N
• XLogP: 20.76
• TPSA: 365.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.54
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 159588255) 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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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)nc3ccccn23)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(-c2cc3nnnn3c3ccccc23)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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is MJXCZRPKTTVJEE-MQZKSNLSSA-N. The full InChI is InChI=1S/C29H35BrN4O2S.C28H33BrN4O3S.C28H37N5O2S.C27H32N8O3S/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;1-3-17(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;1-4-18(2)26(34)31-24(20-11-6-5-7-12-20)28(35)32-16-10-13-22(32)27-30-21(17-36-27)25-19(3)29-23-14-8-9-15-33(23)25;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/h7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,32,34);8-9,14-15,17-18,20,22,24H,4-7,10-13,16H2,1-3H3,(H,31,34);3-4,6-7,14-17,22,24,28H,5,8-13H2,1-2H3,(H,30,36)/t18-,24+,26+;17-,23+,25+;18-,22+,24+;16-,22-,24-/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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2225.54 g/mol, XLogP of 20.76, 28 rotatable bonds, 5 hydrogen bond donors, and 27 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-methylimidazo[1,2-a]pyridin-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-(tetrazolo[1,5-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 159588255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).