1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

C57H60N8O15S2 — CID 146586595

About 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid

1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (PubChem CID 146586595) has the molecular formula C57H60N8O15S2 and a molecular weight of 1161.28 g/mol. Its IUPAC name is 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
• PubChem CID: 146586595
• Molecular Formula: C57H60N8O15S2
• Molecular Weight: 1161.28 g/mol
• Exact Mass: 1160.36
• IUPAC Name: 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
• SMILES: COc1cc(C2CC2(C(=O)O)n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)ccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-n3cncn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C57H60N8O15S2/c1-31-43-48(67)65(55(73)61(50(43)81-45(31)46-59-19-24-78-46)27-41(79-34-13-20-76-21-14-34)36-9-5-6-10-39(36)74-3)57(53(70)71)26-38(57)33-11-12-37(40(25-33)75-4)42(80-35-15-22-77-23-16-35)28-62-51-44(32(2)49(82-51)63-30-58-29-60-63)47(66)64(54(62)72)56(52(68)69)17-7-8-18-56/h5-6,9-12,19,24-25,29-30,34-35,38,41-42H,7-8,13-18,20-23,26-28H2,1-4H3,(H,68,69)(H,70,71)/t38?,41-,42-,57?/m0/s1
• InChIKey: VMEDAFNXIUYOBP-SJBQRECVSA-N
• XLogP: 6.83
• TPSA: 274.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.28
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid (CID 146586595) is 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is COc1cc(C2CC2(C(=O)O)n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)ccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-n3cncn3)sc21)OC1CCOCC1.

What is the InChIKey of 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

The InChIKey is VMEDAFNXIUYOBP-SJBQRECVSA-N. The full InChI is InChI=1S/C57H60N8O15S2/c1-31-43-48(67)65(55(73)61(50(43)81-45(31)46-59-19-24-78-46)27-41(79-34-13-20-76-21-14-34)36-9-5-6-10-39(36)74-3)57(53(70)71)26-38(57)33-11-12-37(40(25-33)75-4)42(80-35-15-22-77-23-16-35)28-62-51-44(32(2)49(82-51)63-30-58-29-60-63)47(66)64(54(62)72)56(52(68)69)17-7-8-18-56/h5-6,9-12,19,24-25,29-30,34-35,38,41-42H,7-8,13-18,20-23,26-28H2,1-4H3,(H,68,69)(H,70,71)/t38?,41-,42-,57?/m0/s1.

What are the key properties of 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid?

1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid has a molecular weight of 1161.28 g/mol, XLogP of 6.83, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-[4-[2-carboxy-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146586595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).