2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid

C28H39N3O4S — CID 58000859

About 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58000859) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 58000859
• Molecular Formula: C28H39N3O4S
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.27
• IUPAC Name: 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: O=C(O)CO[C@H]1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(SC3CCCCC3)n2)C1
• InChI: InChI=1S/C28H39N3O4S/c32-25(33)16-35-21-8-9-31(15-21)24-7-6-23(28(29-24)36-22-4-2-1-3-5-22)27(34)30-26-19-11-17-10-18(13-19)14-20(26)12-17/h6-7,17-22,26H,1-5,8-16H2,(H,30,34)(H,32,33)/t17?,18?,19?,20?,21-,26?/m0/s1
• InChIKey: KQLRCVBCXCJKNB-APWXSCSYSA-N
• XLogP: 4.74
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid (CID 58000859) is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid is O=C(O)CO[C@H]1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(SC3CCCCC3)n2)C1.

What is the InChIKey of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is KQLRCVBCXCJKNB-APWXSCSYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c32-25(33)16-35-21-8-9-31(15-21)24-7-6-23(28(29-24)36-22-4-2-1-3-5-22)27(34)30-26-19-11-17-10-18(13-19)14-20(26)12-17/h6-7,17-22,26H,1-5,8-16H2,(H,30,34)(H,32,33)/t17?,18?,19?,20?,21-,26?/m0/s1.

What are the key properties of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid?

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 513.70 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58000859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).