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

C35H48FN5O2 — CID 516210

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

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516210) has the molecular formula C35H48FN5O2 and a molecular weight of 589.80 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 516210
• Molecular Formula: C35H48FN5O2
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.38
• IUPAC Name: (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-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(Cc4cccc(CN)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C35H48FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,20-23,37H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1
• InChIKey: KJSWDFIBFZJKOY-YFWLMSIWSA-N
• XLogP: 5.49
• TPSA: 87.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516210) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]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,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-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(Cc4cccc(CN)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.

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

The InChIKey is KJSWDFIBFZJKOY-YFWLMSIWSA-N. The full InChI is InChI=1S/C35H48FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,20-23,37H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1.

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

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 589.80 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).