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

C41H51FN4O3 — CID 516248

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

(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516248) has the molecular formula C41H51FN4O3 and a molecular weight of 666.88 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 516248
• Molecular Formula: C41H51FN4O3
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.39
• IUPAC Name: (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C41H51FN4O3/c1-4-29(3)40(41(47)48)45-26-34(38(27-45)33-12-9-13-35(42)23-33)25-44-20-18-32(19-21-44)39-24-36(43-46(39)5-2)22-30-14-16-37(17-15-30)49-28-31-10-7-6-8-11-31/h6-17,23-24,29,32,34,38,40H,4-5,18-22,25-28H2,1-3H3,(H,47,48)/t29-,34+,38-,40-/m1/s1
• InChIKey: HLZAJLBSYWFNOU-BYBKDXPSSA-N
• XLogP: 7.61
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516248) is (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

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

The canonical SMILES for (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.

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

The InChIKey is HLZAJLBSYWFNOU-BYBKDXPSSA-N. The full InChI is InChI=1S/C41H51FN4O3/c1-4-29(3)40(41(47)48)45-26-34(38(27-45)33-12-9-13-35(42)23-33)25-44-20-18-32(19-21-44)39-24-36(43-46(39)5-2)22-30-14-16-37(17-15-30)49-28-31-10-7-6-8-11-31/h6-17,23-24,29,32,34,38,40H,4-5,18-22,25-28H2,1-3H3,(H,47,48)/t29-,34+,38-,40-/m1/s1.

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

(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 666.88 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylmethoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).