(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C33H41N3O2S — CID 3010260

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 3010260) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 3010260
• Molecular Formula: C33H41N3O2S
• Molecular Weight: 543.78 g/mol
• Exact Mass: 543.29
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3csc(-c4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C33H41N3O2S/c37-33(38)31(26-12-6-2-7-13-26)36-21-28(29(22-36)24-10-4-1-5-11-24)20-35-18-16-25(17-19-35)30-23-39-32(34-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23,25-26,28-29,31H,2,6-7,12-13,16-22H2,(H,37,38)/t28-,29+,31+/m0/s1
• InChIKey: HRDRRQHMSIEVHO-ILJQZKEFSA-N
• XLogP: 6.74
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 3010260) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3csc(-c4ccccc4)n3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is HRDRRQHMSIEVHO-ILJQZKEFSA-N. The full InChI is InChI=1S/C33H41N3O2S/c37-33(38)31(26-12-6-2-7-13-26)36-21-28(29(22-36)24-10-4-1-5-11-24)20-35-18-16-25(17-19-35)30-23-39-32(34-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,23,25-26,28-29,31H,2,6-7,12-13,16-22H2,(H,37,38)/t28-,29+,31+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 543.78 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 3010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).