(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C31H44N4O2 — CID 59963214

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59963214) has the molecular formula C31H44N4O2 and a molecular weight of 504.72 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59963214
• Molecular Formula: C31H44N4O2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.35
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3cnc(C)cn3)CC2)c1
• InChI: InChI=1S/C31H44N4O2/c1-22-5-3-7-26(15-22)29-21-35(30(31(36)37)16-25-9-10-25)20-27(29)19-34-13-11-24(12-14-34)6-4-8-28-18-32-23(2)17-33-28/h3,5,7,15,17-18,24-25,27,29-30H,4,6,8-14,16,19-21H2,1-2H3,(H,36,37)/t27-,29+,30?/m0/s1
• InChIKey: IKLFHLYNVOTKLO-URJLCTFWSA-N
• XLogP: 5.10
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59963214) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCCc3cnc(C)cn3)CC2)c1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is IKLFHLYNVOTKLO-URJLCTFWSA-N. The full InChI is InChI=1S/C31H44N4O2/c1-22-5-3-7-26(15-22)29-21-35(30(31(36)37)16-25-9-10-25)20-27(29)19-34-13-11-24(12-14-34)6-4-8-28-18-32-23(2)17-33-28/h3,5,7,15,17-18,24-25,27,29-30H,4,6,8-14,16,19-21H2,1-2H3,(H,36,37)/t27-,29+,30?/m0/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 504.72 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[3-(5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).