3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C30H35N5O5S2 — CID 71235957

About 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 71235957) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 71235957
• Molecular Formula: C30H35N5O5S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.21
• IUPAC Name: 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: N[C@H]1CCN(c2ccc(S(=O)(=O)N3CC(=O)N(c4cc(-c5ccccc5)sc4C(=O)O)[C@H](C4CCCCC4)C3)cn2)C1
• InChI: InChI=1S/C30H35N5O5S2/c31-22-13-14-33(17-22)27-12-11-23(16-32-27)42(39,40)34-18-25(20-7-3-1-4-8-20)35(28(36)19-34)24-15-26(41-29(24)30(37)38)21-9-5-2-6-10-21/h2,5-6,9-12,15-16,20,22,25H,1,3-4,7-8,13-14,17-19,31H2,(H,37,38)/t22-,25-/m0/s1
• InChIKey: XTGAVRZGWLEMLU-DHLKQENFSA-N
• XLogP: 4.03
• TPSA: 137.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 71235957) is 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is N[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)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is XTGAVRZGWLEMLU-DHLKQENFSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c31-22-13-14-33(17-22)27-12-11-23(16-32-27)42(39,40)34-18-25(20-7-3-1-4-8-20)35(28(36)19-34)24-15-26(41-29(24)30(37)38)21-9-5-2-6-10-21/h2,5-6,9-12,15-16,20,22,25H,1,3-4,7-8,13-14,17-19,31H2,(H,37,38)/t22-,25-/m0/s1.

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

3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 609.77 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[[6-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]-2-cyclohexyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 71235957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).