(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid

C30H37FN4O2S — CID 59958978

About (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 59958978) has the molecular formula C30H37FN4O2S and a molecular weight of 536.72 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 59958978
• Molecular Formula: C30H37FN4O2S
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.26
• IUPAC Name: (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccn4)s3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C30H37FN4O2S/c1-20(2)29(30(36)37)35-18-23(26(19-35)22-6-5-7-24(31)14-22)17-34-12-9-21(10-13-34)27-16-33-28(38-27)15-25-8-3-4-11-32-25/h3-8,11,14,16,20-21,23,26,29H,9-10,12-13,15,17-19H2,1-2H3,(H,36,37)/t23-,26+,29+/m0/s1
• InChIKey: DOAFXNAWOKRIPL-SCWLSEGGSA-N
• XLogP: 5.27
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid (CID 59958978) is (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid.

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

The canonical SMILES for (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4ccccn4)s3)CC2)[C@@H](c2cccc(F)c2)C1.

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

The InChIKey is DOAFXNAWOKRIPL-SCWLSEGGSA-N. The full InChI is InChI=1S/C30H37FN4O2S/c1-20(2)29(30(36)37)35-18-23(26(19-35)22-6-5-7-24(31)14-22)17-34-12-9-21(10-13-34)27-16-33-28(38-27)15-25-8-3-4-11-32-25/h3-8,11,14,16,20-21,23,26,29H,9-10,12-13,15,17-19H2,1-2H3,(H,36,37)/t23-,26+,29+/m0/s1.

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

(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 536.72 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 59958978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).