(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C67H86FN7O4S2 — CID 90826106

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 90826106) has the molecular formula C67H86FN7O4S2 and a molecular weight of 1136.60 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 90826106
• Molecular Formula: C67H86FN7O4S2
• Molecular Weight: 1136.60 g/mol
• Exact Mass: 1135.62
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4cccnc4)s3)CC2)c1
• InChI: InChI=1S/C35H46FN3O2S.C32H40N4O2S/c1-6-30-32(42-31(37-30)19-24-10-12-28(36)13-11-24)25-14-16-38(17-15-25)20-27-21-39(33(34(40)41)35(3,4)5)22-29(27)26-9-7-8-23(2)18-26;1-22-4-2-6-26(14-22)28-21-36(29(32(37)38)15-23-7-8-23)20-27(28)19-35-12-9-25(10-13-35)30-18-34-31(39-30)16-24-5-3-11-33-17-24/h7-13,18,25,27,29,33H,6,14-17,19-22H2,1-5H3,(H,40,41);2-6,11,14,17-18,23,25,27-29H,7-10,12-13,15-16,19-21H2,1H3,(H,37,38)/t27-,29+,33-;27-,28+,29+/m00/s1
• InChIKey: VNVRMIAHFLKAAB-PFKNEWMPSA-N
• XLogP: 12.72
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.60
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 90826106) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4cccnc4)s3)CC2)c1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is VNVRMIAHFLKAAB-PFKNEWMPSA-N. The full InChI is InChI=1S/C35H46FN3O2S.C32H40N4O2S/c1-6-30-32(42-31(37-30)19-24-10-12-28(36)13-11-24)25-14-16-38(17-15-25)20-27-21-39(33(34(40)41)35(3,4)5)22-29(27)26-9-7-8-23(2)18-26;1-22-4-2-6-26(14-22)28-21-36(29(32(37)38)15-23-7-8-23)20-27(28)19-35-12-9-25(10-13-35)30-18-34-31(39-30)16-24-5-3-11-33-17-24/h7-13,18,25,27,29,33H,6,14-17,19-22H2,1-5H3,(H,40,41);2-6,11,14,17-18,23,25,27-29H,7-10,12-13,15-16,19-21H2,1H3,(H,37,38)/t27-,29+,33-;27-,28+,29+/m00/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 1136.60 g/mol, XLogP of 12.72, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90826106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).