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

C34H43N3O4S2 — CID 59959058

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

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59959058) has the molecular formula C34H43N3O4S2 and a molecular weight of 621.87 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59959058
• Molecular Formula: C34H43N3O4S2
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.27
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(S(C)(=O)=O)cc4)s3)CC2)c1
• InChI: InChI=1S/C34H43N3O4S2/c1-23-4-3-5-27(16-23)30-22-37(31(34(38)39)17-24-6-7-24)21-28(30)20-36-14-12-26(13-15-36)32-19-35-33(42-32)18-25-8-10-29(11-9-25)43(2,40)41/h3-5,8-11,16,19,24,26,28,30-31H,6-7,12-15,17-18,20-22H2,1-2H3,(H,38,39)/t28-,30+,31+/m0/s1
• InChIKey: DJELCSOVTBYOPC-FAOMPSFFSA-N
• XLogP: 5.59
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59959058) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]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-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(S(C)(=O)=O)cc4)s3)CC2)c1.

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

The InChIKey is DJELCSOVTBYOPC-FAOMPSFFSA-N. The full InChI is InChI=1S/C34H43N3O4S2/c1-23-4-3-5-27(16-23)30-22-37(31(34(38)39)17-24-6-7-24)21-28(30)20-36-14-12-26(13-15-36)32-19-35-33(42-32)18-25-8-10-29(11-9-25)43(2,40)41/h3-5,8-11,16,19,24,26,28,30-31H,6-7,12-15,17-18,20-22H2,1-2H3,(H,38,39)/t28-,30+,31+/m0/s1.

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

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 621.87 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).