(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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

C117H147BrN16O11S4 — CID 159337447

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

(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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (PubChem CID 159337447) has the molecular formula C117H147BrN16O11S4 and a molecular weight of 2161.74 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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• PubChem CID: 159337447
• Molecular Formula: C117H147BrN16O11S4
• Molecular Weight: 2161.74 g/mol
• Exact Mass: 2158.95
• 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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)cc3ccccn23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCC(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/2C30H38N4O3S.C29H35BrN4O2S.C28H36N4O3S/c1-18-9-10-24(23-8-6-5-7-22(18)23)25-17-38-29(32-25)27-19(2)11-14-34(27)30(36)26(21-12-15-37-16-13-21)33-28(35)20(3)31-4;1-18-10-15-24(23-8-5-4-7-22(18)23)25-17-38-29(32-25)26-9-6-16-34(26)30(37)27(33-28(36)19(2)31-3)20-11-13-21(35)14-12-20;1-3-18(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;1-4-18(2)26(33)30-24(20-10-14-35-15-11-20)28(34)32-13-7-9-23(32)27-29-22(17-36-27)25-19(3)16-21-8-5-6-12-31(21)25/h5-10,17,19-21,26-27,31H,11-16H2,1-4H3,(H,33,35);4-5,7-8,10,15,17,19-21,26-27,31,35H,6,9,11-14,16H2,1-3H3,(H,33,36);7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);5-6,8,12,16-18,20,23-24H,4,7,9-11,13-15H2,1-3H3,(H,30,33)/t19-,20-,26-,27-;19-,20?,21?,26-,27-;18-,24+,26+;18-,23+,24+/m0011/s1
• InChIKey: LFSLKLSELXDJFN-PVSPTVRCSA-N
• XLogP: 21.17
• TPSA: 329.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.74
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (CID 159337447) 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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2c(C)cc3ccccn23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(Br)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCC(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1c1nc(-c2ccc(C)c3ccccc23)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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The InChIKey is LFSLKLSELXDJFN-PVSPTVRCSA-N. The full InChI is InChI=1S/2C30H38N4O3S.C29H35BrN4O2S.C28H36N4O3S/c1-18-9-10-24(23-8-6-5-7-22(18)23)25-17-38-29(32-25)27-19(2)11-14-34(27)30(36)26(21-12-15-37-16-13-21)33-28(35)20(3)31-4;1-18-10-15-24(23-8-5-4-7-22(18)23)25-17-38-29(32-25)26-9-6-16-34(26)30(37)27(33-28(36)19(2)31-3)20-11-13-21(35)14-12-20;1-3-18(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;1-4-18(2)26(33)30-24(20-10-14-35-15-11-20)28(34)32-13-7-9-23(32)27-29-22(17-36-27)25-19(3)16-21-8-5-6-12-31(21)25/h5-10,17,19-21,26-27,31H,11-16H2,1-4H3,(H,33,35);4-5,7-8,10,15,17,19-21,26-27,31,35H,6,9,11-14,16H2,1-3H3,(H,33,36);7-8,12-13,16-19,24,26H,3-6,9-11,14-15H2,1-2H3,(H,33,35);5-6,8,12,16-18,20,23-24H,4,7,9-11,13-15H2,1-3H3,(H,30,33)/t19-,20-,26-,27-;19-,20?,21?,26-,27-;18-,24+,26+;18-,23+,24+/m0011/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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

(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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide has a molecular weight of 2161.74 g/mol, XLogP of 21.17, 28 rotatable bonds, 7 hydrogen bond donors, and 23 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;(2S)-N-[(1S)-1-(4-hydroxycyclohexyl)-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S,3S)-3-methyl-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(2-methylindolizin-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 159337447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).