2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid

C117H144F2N18O13S4 — CID 159967654

About 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid

2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid (PubChem CID 159967654) has the molecular formula C117H144F2N18O13S4 and a molecular weight of 2176.82 g/mol. Its IUPAC name is 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid
• PubChem CID: 159967654
• Molecular Formula: C117H144F2N18O13S4
• Molecular Weight: 2176.82 g/mol
• Exact Mass: 2175.00
• IUPAC Name: 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid
• SMILES: CCc1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)O)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCOCC1.NC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C31H41N5O3S.C30H39N5O2S.C29H34N4O5S.C27H30F2N4O3S/c1-19(32-4)28(37)35-27(20-11-6-5-7-12-20)30(38)36-16-10-15-25(36)29-34-24(18-40-29)22-17-26(31(2,3)39)33-23-14-9-8-13-21(22)23;1-4-21-17-23(22-13-8-9-14-24(22)32-21)25-18-38-29(33-25)26-15-10-16-35(26)30(37)27(20-11-6-5-7-12-20)34-28(36)19(2)31-3;1-17(30-2)26(34)32-25(18-11-14-38-15-12-18)28(35)33-13-5-8-24(33)27-31-23(16-39-27)21-9-10-22(29(36)37)20-7-4-3-6-19(20)21;28-14-21(30)25(34)32-24(16-9-12-36-13-10-16)27(35)33-11-3-6-23(33)26-31-22(15-37-26)19-7-8-20(29)18-5-2-1-4-17(18)19/h8-9,13-14,17-20,25,27,32,39H,5-7,10-12,15-16H2,1-4H3,(H,35,37);8-9,13-14,17-20,26-27,31H,4-7,10-12,15-16H2,1-3H3,(H,34,36);3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,34)(H,36,37);1-2,4-5,7-8,15-16,21,23-24H,3,6,9-14,30H2,(H,32,34)/t19-,25-,27-;19-,26-,27-;17-,24-,25-;21?,23-,24-/m0000/s1
• InChIKey: OEDHCDRIRVZBPU-QZWMNPEASA-N
• XLogP: 18.00
• TPSA: 413.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.82
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid?

The IUPAC name of 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid (CID 159967654) is 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid?

The canonical SMILES for 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid is CCc1cc(-c2csc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)n2)c2ccccc2n1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)O)nc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCOCC1.NC(CF)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid?

The InChIKey is OEDHCDRIRVZBPU-QZWMNPEASA-N. The full InChI is InChI=1S/C31H41N5O3S.C30H39N5O2S.C29H34N4O5S.C27H30F2N4O3S/c1-19(32-4)28(37)35-27(20-11-6-5-7-12-20)30(38)36-16-10-15-25(36)29-34-24(18-40-29)22-17-26(31(2,3)39)33-23-14-9-8-13-21(22)23;1-4-21-17-23(22-13-8-9-14-24(22)32-21)25-18-38-29(33-25)26-15-10-16-35(26)30(37)27(20-11-6-5-7-12-20)34-28(36)19(2)31-3;1-17(30-2)26(34)32-25(18-11-14-38-15-12-18)28(35)33-13-5-8-24(33)27-31-23(16-39-27)21-9-10-22(29(36)37)20-7-4-3-6-19(20)21;28-14-21(30)25(34)32-24(16-9-12-36-13-10-16)27(35)33-11-3-6-23(33)26-31-22(15-37-26)19-7-8-20(29)18-5-2-1-4-17(18)19/h8-9,13-14,17-20,25,27,32,39H,5-7,10-12,15-16H2,1-4H3,(H,35,37);8-9,13-14,17-20,26-27,31H,4-7,10-12,15-16H2,1-3H3,(H,34,36);3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,34)(H,36,37);1-2,4-5,7-8,15-16,21,23-24H,3,6,9-14,30H2,(H,32,34)/t19-,25-,27-;19-,26-,27-;17-,24-,25-;21?,23-,24-/m0000/s1.

What are the key properties of 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid?

2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid has a molecular weight of 2176.82 g/mol, XLogP of 18.00, 31 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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]propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2-ethylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;4-[2-[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 159967654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).