3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C36H44N4O7S2 — CID 146842102

About 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 146842102) has the molecular formula C36H44N4O7S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 146842102
• Molecular Formula: C36H44N4O7S2
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.27
• IUPAC Name: 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCN(c2ccc(S(=O)(=O)N3CC(=O)N(c4cc(-c5ccccc5)sc4C(=O)O)[C@H](C4CCCCC4)C3)cn2)C1
• InChI: InChI=1S/C36H44N4O7S2/c1-36(2,3)47-33(42)18-24-16-17-38(21-24)31-15-14-27(20-37-31)49(45,46)39-22-29(25-10-6-4-7-11-25)40(32(41)23-39)28-19-30(48-34(28)35(43)44)26-12-8-5-9-13-26/h5,8-9,12-15,19-20,24-25,29H,4,6-7,10-11,16-18,21-23H2,1-3H3,(H,43,44)/t24-,29+/m1/s1
• InChIKey: SGIQBRWBSKVFGL-GIGWZHCTSA-N
• XLogP: 6.05
• TPSA: 137.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 146842102) is 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CC(C)(C)OC(=O)C[C@H]1CCN(c2ccc(S(=O)(=O)N3CC(=O)N(c4cc(-c5ccccc5)sc4C(=O)O)[C@H](C4CCCCC4)C3)cn2)C1.

What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is SGIQBRWBSKVFGL-GIGWZHCTSA-N. The full InChI is InChI=1S/C36H44N4O7S2/c1-36(2,3)47-33(42)18-24-16-17-38(21-24)31-15-14-27(20-37-31)49(45,46)39-22-29(25-10-6-4-7-11-25)40(32(41)23-39)28-19-30(48-34(28)35(43)44)26-12-8-5-9-13-26/h5,8-9,12-15,19-20,24-25,29H,4,6-7,10-11,16-18,21-23H2,1-3H3,(H,43,44)/t24-,29+/m1/s1.

What are the key properties of 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 708.90 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-4-[[6-[(3R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 146842102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).