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

C29H28N6O5S — CID 135236379

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

(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 135236379) has the molecular formula C29H28N6O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 135236379
• Molecular Formula: C29H28N6O5S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.18
• IUPAC Name: (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)sc2c1=O
• InChI: InChI=1S/C29H28N6O5S/c30-14-18-4-1-2-5-19(18)15-35-27(38)25-22(33-29(35)34-11-3-6-20(31)16-34)13-24(41-25)26(37)32-23(28(39)40)12-17-7-9-21(36)10-8-17/h1-2,4-5,7-10,13,20,23,36H,3,6,11-12,15-16,31H2,(H,32,37)(H,39,40)/t20-,23+/m1/s1
• InChIKey: TXZLGDXOUQTWHG-OFNKIYASSA-N
• XLogP: 2.44
• TPSA: 174.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 135236379) is (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)sc2c1=O.

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

The InChIKey is TXZLGDXOUQTWHG-OFNKIYASSA-N. The full InChI is InChI=1S/C29H28N6O5S/c30-14-18-4-1-2-5-19(18)15-35-27(38)25-22(33-29(35)34-11-3-6-20(31)16-34)13-24(41-25)26(37)32-23(28(39)40)12-17-7-9-21(36)10-8-17/h1-2,4-5,7-10,13,20,23,36H,3,6,11-12,15-16,31H2,(H,32,37)(H,39,40)/t20-,23+/m1/s1.

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

(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 572.65 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 135236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).