(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C36H49FN4O4 — CID 10348931

About (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 10348931) has the molecular formula C36H49FN4O4 and a molecular weight of 620.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 10348931
• Molecular Formula: C36H49FN4O4
• Molecular Weight: 620.81 g/mol
• Exact Mass: 620.37
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24?,28-,31+,35+/m0/s1
• InChIKey: RJVRDLDDCGQDGE-ZCHMGTEVSA-N
• XLogP: 6.04
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 10348931) is (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CCC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The InChIKey is RJVRDLDDCGQDGE-ZCHMGTEVSA-N. The full InChI is InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24?,28-,31+,35+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 620.81 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 10348931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).