(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid

C110H149F3N12O11 — CID 90750622

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid (PubChem CID 90750622) has the molecular formula C110H149F3N12O11 and a molecular weight of 1872.47 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid
• PubChem CID: 90750622
• Molecular Formula: C110H149F3N12O11
• Molecular Weight: 1872.47 g/mol
• Exact Mass: 1871.14
• IUPAC Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid
• SMILES: CCC(C)[C@](C)(C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1
• InChI: InChI=1S/C37H49F3N4O3.C37H52N4O4.C36H48N4O4/c1-6-26(4)36(5,35(45)46)43-23-30(33(24-43)29-10-8-9-25(3)19-29)22-42-17-15-28(16-18-42)34-21-31(41-44(34)7-2)20-27-11-13-32(14-12-27)47-37(38,39)40;1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6;1-5-25(4)35(36(41)42)39-21-29(31(22-39)28-9-7-8-24(3)16-28)20-38-14-12-27(13-15-38)32-19-30(37-40(32)6-2)17-26-10-11-33-34(18-26)44-23-43-33/h8-14,19,21,26,28,30,33H,6-7,15-18,20,22-24H2,1-5H3,(H,45,46);9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43);7-11,16,18-19,25,27,29,31,35H,5-6,12-15,17,20-23H2,1-4H3,(H,41,42)/t26?,30-,33+,36+;26-,30-,32+,36+;25-,29-,31+,35+/m000/s1
• InChIKey: ZVWFQZJTRMBSNR-XAAVPCIVSA-N
• XLogP: 19.62
• TPSA: 230.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.47
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid?

The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid (CID 90750622) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid.

What is the SMILES notation for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid?

The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid is CCC(C)[C@](C)(C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.

What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid?

The InChIKey is ZVWFQZJTRMBSNR-XAAVPCIVSA-N. The full InChI is InChI=1S/C37H49F3N4O3.C37H52N4O4.C36H48N4O4/c1-6-26(4)36(5,35(45)46)43-23-30(33(24-43)29-10-8-9-25(3)19-29)22-42-17-15-28(16-18-42)34-21-31(41-44(34)7-2)20-27-11-13-32(14-12-27)47-37(38,39)40;1-7-26(4)36(37(42)43)40-23-30(32(24-40)29-11-9-10-25(3)18-29)22-39-16-14-28(15-17-39)33-21-31(38-41(33)8-2)19-27-12-13-34(44-5)35(20-27)45-6;1-5-25(4)35(36(41)42)39-21-29(31(22-39)28-9-7-8-24(3)16-28)20-38-14-12-27(13-15-38)32-19-30(37-40(32)6-2)17-26-10-11-33-34(18-26)44-23-43-33/h8-14,19,21,26,28,30,33H,6-7,15-18,20,22-24H2,1-5H3,(H,45,46);9-13,18,20-21,26,28,30,32,36H,7-8,14-17,19,22-24H2,1-6H3,(H,42,43);7-11,16,18-19,25,27,29,31,35H,5-6,12-15,17,20-23H2,1-4H3,(H,41,42)/t26?,30-,33+,36+;26-,30-,32+,36+;25-,29-,31+,35+/m000/s1.

What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid?

(2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid has a molecular weight of 1872.47 g/mol, XLogP of 19.62, 36 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2,3-dimethylpentanoic acid is sourced from PubChem (CID 90750622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).