(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid

C26H30N6O4S — CID 135236351

About (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid

(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid (PubChem CID 135236351) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
• PubChem CID: 135236351
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
• SMILES: CC[C@H](CCNC(=O)c1cc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c(=O)c2s1)C(=O)O
• InChI: InChI=1S/C26H30N6O4S/c1-2-16(25(35)36)9-10-29-23(33)21-12-20-22(37-21)24(34)32(14-18-7-4-3-6-17(18)13-27)26(30-20)31-11-5-8-19(28)15-31/h3-4,6-7,12,16,19H,2,5,8-11,14-15,28H2,1H3,(H,29,33)(H,35,36)/t16-,19?/m1/s1
• InChIKey: PVKDAZJNASJDRC-VTBWFHPJSA-N
• XLogP: 2.54
• TPSA: 154.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid?

The IUPAC name of (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid (CID 135236351) is (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid.

What is the SMILES notation for (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid?

The canonical SMILES for (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid is CC[C@H](CCNC(=O)c1cc2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c(=O)c2s1)C(=O)O.

What is the InChIKey of (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid?

The InChIKey is PVKDAZJNASJDRC-VTBWFHPJSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-2-16(25(35)36)9-10-29-23(33)21-12-20-22(37-21)24(34)32(14-18-7-4-3-6-17(18)13-27)26(30-20)31-11-5-8-19(28)15-31/h3-4,6-7,12,16,19H,2,5,8-11,14-15,28H2,1H3,(H,29,33)(H,35,36)/t16-,19?/m1/s1.

What are the key properties of (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid?

(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid has a molecular weight of 522.63 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 135236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).