2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid

C32H36N4O9S — CID 162770724

About 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid

2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid (PubChem CID 162770724) has the molecular formula C32H36N4O9S and a molecular weight of 652.73 g/mol. Its IUPAC name is 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid
• PubChem CID: 162770724
• Molecular Formula: C32H36N4O9S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.22
• IUPAC Name: 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid
• SMILES: COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)NCC(=O)O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
• InChI: InChI=1S/C32H36N4O9S/c1-19-25-27(39)32(9-12-35(13-10-32)31(41)34-17-24(37)38)30(40)36(29(25)46-26(19)28-33-11-16-44-28)18-23(45-20-7-14-43-15-8-20)21-5-3-4-6-22(21)42-2/h3-6,11,16,20,23H,7-10,12-15,17-18H2,1-2H3,(H,34,41)(H,37,38)/t23-/m0/s1
• InChIKey: MOFQOJQYMBNXGG-QHCPKHFHSA-N
• XLogP: 4.06
• TPSA: 160.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid (CID 162770724) is 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid is COc1ccccc1[C@H](CN1C(=O)C2(CCN(C(=O)NCC(=O)O)CC2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.

What is the InChIKey of 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid?

The InChIKey is MOFQOJQYMBNXGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36N4O9S/c1-19-25-27(39)32(9-12-35(13-10-32)31(41)34-17-24(37)38)30(40)36(29(25)46-26(19)28-33-11-16-44-28)18-23(45-20-7-14-43-15-8-20)21-5-3-4-6-22(21)42-2/h3-6,11,16,20,23H,7-10,12-15,17-18H2,1-2H3,(H,34,41)(H,37,38)/t23-/m0/s1.

What are the key properties of 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid?

2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid has a molecular weight of 652.73 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 162770724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).