(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

C111H135N17O9S4 — CID 157339470

About (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (PubChem CID 157339470) has the molecular formula C111H135N17O9S4 and a molecular weight of 1979.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• PubChem CID: 157339470
• Molecular Formula: C111H135N17O9S4
• Molecular Weight: 1979.68 g/mol
• Exact Mass: 1977.95
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C(C)(C)C.C[C@H](NCc1ccc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
• InChI: InChI=1S/C31H37N5O2S.C29H30N4O2S.C26H36N4O2S.C25H32N4O3S/c1-20(33-18-22-12-8-16-32-22)28(37)35-27(31(2,3)4)30(38)36-17-9-15-26(36)29-34-25(19-39-29)24-14-7-11-21-10-5-6-13-23(21)24;1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23;1-17-9-7-12-20(15-17)21-16-33-25(28-21)22-13-8-14-30(22)26(32)23(19-10-5-4-6-11-19)29-24(31)18(2)27-3;1-15(26-5)22(30)28-21(25(2,3)4)24(31)29-12-8-10-19(29)23-27-18(14-33-23)17-13-32-20-11-7-6-9-16(17)20/h5-8,10-14,16,19-20,26-27,32-33H,9,15,17-18H2,1-4H3,(H,35,37);3-8,10-15,18-19,25-26,30H,9,16-17H2,1-2H3,(H,32,34);7,9,12,15-16,18-19,22-23,27H,4-6,8,10-11,13-14H2,1-3H3,(H,29,31);6-7,9,11,13-15,19,21,26H,8,10,12H2,1-5H3,(H,28,30)/t20-,26-,27+;19-,25-,26-;18-,22-,23-;15-,19-,21+/m0000/s1
• InChIKey: BGFOOEIGEVSDHI-RSVUCYGGSA-N
• XLogP: 19.57
• TPSA: 326.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.68
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (CID 157339470) is (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc(C)c2)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)c1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C(C)(C)C.C[C@H](NCc1ccc[nH]1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The InChIKey is BGFOOEIGEVSDHI-RSVUCYGGSA-N. The full InChI is InChI=1S/C31H37N5O2S.C29H30N4O2S.C26H36N4O2S.C25H32N4O3S/c1-20(33-18-22-12-8-16-32-22)28(37)35-27(31(2,3)4)30(38)36-17-9-15-26(36)29-34-25(19-39-29)24-14-7-11-21-10-5-6-13-23(21)24;1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23;1-17-9-7-12-20(15-17)21-16-33-25(28-21)22-13-8-14-30(22)26(32)23(19-10-5-4-6-11-19)29-24(31)18(2)27-3;1-15(26-5)22(30)28-21(25(2,3)4)24(31)29-12-8-10-19(29)23-27-18(14-33-23)17-13-32-20-11-7-6-9-16(17)20/h5-8,10-14,16,19-20,26-27,32-33H,9,15,17-18H2,1-4H3,(H,35,37);3-8,10-15,18-19,25-26,30H,9,16-17H2,1-2H3,(H,32,34);7,9,12,15-16,18-19,22-23,27H,4-6,8,10-11,13-14H2,1-3H3,(H,29,31);6-7,9,11,13-15,19,21,26H,8,10,12H2,1-5H3,(H,28,30)/t20-,26-,27+;19-,25-,26-;18-,22-,23-;15-,19-,21+/m0000/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 1979.68 g/mol, XLogP of 19.57, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[4-(1-benzofuran-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(1H-pyrrol-2-ylmethylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 157339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).