7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate)

C99H113N9O28S3 — CID 163898868

About 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate)

7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate) (PubChem CID 163898868) has the molecular formula C99H113N9O28S3 and a molecular weight of 1973.23 g/mol. Its IUPAC name is 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate).

Molecular Properties

• Compound Name: 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate)
• PubChem CID: 163898868
• Molecular Formula: C99H113N9O28S3
• Molecular Weight: 1973.23 g/mol
• Exact Mass: 1971.69
• IUPAC Name: 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate)
• SMILES: COC(=O)[C@@H](C)N.COC(=O)[C@@H](C)NC(=O)C1CC2(C1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COC(=O)[C@@H](C)NC(=O)C1CC2(C1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COc1ccccc1[C@H](CN1C(=O)C2(CC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
• InChI: InChI=1S/2C33H37N3O9S.C29H30N2O8S.C4H9NO2/c2*1-18-25-27(37)33(15-20(16-33)28(38)35-19(2)31(39)42-4)32(40)36(30(25)46-26(18)29-34-11-14-44-29)17-24(45-21-9-12-43-13-10-21)22-7-5-6-8-23(22)41-3;1-16-22-24(32)29(13-17(14-29)27(33)34)28(35)31(26(22)40-23(16)25-30-9-12-38-25)15-21(39-18-7-10-37-11-8-18)19-5-3-4-6-20(19)36-2;1-3(5)4(6)7-2/h2*5-8,11,14,19-21,24H,9-10,12-13,15-17H2,1-4H3,(H,35,38);3-6,9,12,17-18,21H,7-8,10-11,13-15H2,1-2H3,(H,33,34);3H,5H2,1-2H3/t2*19-,20?,24+,33?;17?,21-,29?;3-/m1101/s1
• InChIKey: QIAVCQOUXXKPFG-GJQULJJWSA-N
• XLogP: 12.69
• TPSA: 473.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.23
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate) (CID 163898868) is 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate).

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

The canonical SMILES for 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate) is COC(=O)[C@@H](C)N.COC(=O)[C@@H](C)NC(=O)C1CC2(C1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COC(=O)[C@@H](C)NC(=O)C1CC2(C1)C(=O)c1c(sc(-c3ncco3)c1C)N(C[C@H](OC1CCOCC1)c1ccccc1OC)C2=O.COc1ccccc1[C@H](CN1C(=O)C2(CC(C(=O)O)C2)C(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1.

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

The InChIKey is QIAVCQOUXXKPFG-GJQULJJWSA-N. The full InChI is InChI=1S/2C33H37N3O9S.C29H30N2O8S.C4H9NO2/c2*1-18-25-27(37)33(15-20(16-33)28(38)35-19(2)31(39)42-4)32(40)36(30(25)46-26(18)29-34-11-14-44-29)17-24(45-21-9-12-43-13-10-21)22-7-5-6-8-23(22)41-3;1-16-22-24(32)29(13-17(14-29)27(33)34)28(35)31(26(22)40-23(16)25-30-9-12-38-25)15-21(39-18-7-10-37-11-8-18)19-5-3-4-6-20(19)36-2;1-3(5)4(6)7-2/h2*5-8,11,14,19-21,24H,9-10,12-13,15-17H2,1-4H3,(H,35,38);3-6,9,12,17-18,21H,7-8,10-11,13-15H2,1-2H3,(H,33,34);3H,5H2,1-2H3/t2*19-,20?,24+,33?;17?,21-,29?;3-/m1101/s1.

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

7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate) has a molecular weight of 1973.23 g/mol, XLogP of 12.69, 29 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carboxylic acid;methyl (2R)-2-aminopropanoate;bis(methyl (2R)-2-[[7'-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[cyclobutane-3,5'-thieno[2,3-b]pyridine]-1-carbonyl]amino]propanoate) is sourced from PubChem (CID 163898868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).