4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide

C114H138FN15O13S4 — CID 159711586

About 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide

4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 159711586) has the molecular formula C114H138FN15O13S4 and a molecular weight of 2073.72 g/mol. Its IUPAC name is 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 159711586
• Molecular Formula: C114H138FN15O13S4
• Molecular Weight: 2073.72 g/mol
• Exact Mass: 2071.95
• IUPAC Name: 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3cc(F)ccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C31H37N3O4S.C29H36N4O2S.C28H34N4O3S.C26H31FN4O4S/c1-3-19(2)28(35)33-27(20-10-5-4-6-11-20)30(36)34-17-9-14-26(34)29-32-25(18-39-29)23-15-16-24(31(37)38)22-13-8-7-12-21(22)23;1-3-19(2)27(34)32-26(20-10-5-4-6-11-20)29(35)33-17-9-15-25(33)28-31-24(18-36-28)22-12-7-14-23-21(22)13-8-16-30-23;1-3-18(2)26(33)31-25(19-11-15-35-16-12-19)28(34)32-14-6-10-24(32)27-30-23(17-36-27)21-7-4-9-22-20(21)8-5-13-29-22;1-3-15(2)24(32)29-22(16-8-11-34-12-9-16)26(33)31-10-4-5-20(31)25-28-19(14-36-25)23-18-7-6-17(27)13-21(18)35-30-23/h7-8,12-13,15-16,18-20,26-27H,3-6,9-11,14,17H2,1-2H3,(H,33,35)(H,37,38);7-8,12-14,16,18-20,25-26H,3-6,9-11,15,17H2,1-2H3,(H,32,34);4-5,7-9,13,17-19,24-25H,3,6,10-12,14-16H2,1-2H3,(H,31,33);6-7,13-16,20,22H,3-5,8-12H2,1-2H3,(H,29,32)/t19-,26+,27+;19-,25+,26+;18-,24+,25+;15-,20+,22+/m1111/s1
• InChIKey: MYXGHPIBDFESDP-XRBPXRCVSA-N
• XLogP: 22.26
• TPSA: 356.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.72
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide (CID 159711586) is 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)O)c3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ncccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3cc(F)ccc23)cs1)C1CCOCC1.

What is the InChIKey of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is MYXGHPIBDFESDP-XRBPXRCVSA-N. The full InChI is InChI=1S/C31H37N3O4S.C29H36N4O2S.C28H34N4O3S.C26H31FN4O4S/c1-3-19(2)28(35)33-27(20-10-5-4-6-11-20)30(36)34-17-9-14-26(34)29-32-25(18-39-29)23-15-16-24(31(37)38)22-13-8-7-12-21(22)23;1-3-19(2)27(34)32-26(20-10-5-4-6-11-20)29(35)33-17-9-15-25(33)28-31-24(18-36-28)22-12-7-14-23-21(22)13-8-16-30-23;1-3-18(2)26(33)31-25(19-11-15-35-16-12-19)28(34)32-14-6-10-24(32)27-30-23(17-36-27)21-7-4-9-22-20(21)8-5-13-29-22;1-3-15(2)24(32)29-22(16-8-11-34-12-9-16)26(33)31-10-4-5-20(31)25-28-19(14-36-25)23-18-7-6-17(27)13-21(18)35-30-23/h7-8,12-13,15-16,18-20,26-27H,3-6,9-11,14,17H2,1-2H3,(H,33,35)(H,37,38);7-8,12-14,16,18-20,25-26H,3-6,9-11,15,17H2,1-2H3,(H,32,34);4-5,7-9,13,17-19,24-25H,3,6,10-12,14-16H2,1-2H3,(H,31,33);6-7,13-16,20,22H,3-5,8-12H2,1-2H3,(H,29,32)/t19-,26+,27+;19-,25+,26+;18-,24+,25+;15-,20+,22+/m1111/s1.

What are the key properties of 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 2073.72 g/mol, XLogP of 22.26, 29 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]naphthalene-1-carboxylic acid;(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-5-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 159711586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).