1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid

C54H56BrN5O15S2 — CID 146304231

About 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid

1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 146304231) has the molecular formula C54H56BrN5O15S2 and a molecular weight of 1159.10 g/mol. Its IUPAC name is 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 146304231
• Molecular Formula: C54H56BrN5O15S2
• Molecular Weight: 1159.10 g/mol
• Exact Mass: 1157.24
• IUPAC Name: 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid
• SMILES: COc1cc(C2CC2(C(=O)O)n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)ccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C54H56BrN5O15S2/c1-28-40-45(61)59(53(49(63)64)16-7-17-53)51(67)57(47(40)76-42(28)44-56-18-23-73-44)27-39(75-32-14-21-72-22-15-32)34-11-10-30(24-37(34)70-4)35-25-54(35,50(65)66)60-46(62)41-29(2)43(55)77-48(41)58(52(60)68)26-38(74-31-12-19-71-20-13-31)33-8-5-6-9-36(33)69-3/h5-6,8-11,18,23-24,31-32,35,38-39H,7,12-17,19-22,25-27H2,1-4H3,(H,63,64)(H,65,66)/t35?,38-,39?,54?/m0/s1
• InChIKey: VVWOVUIYYIDCQW-GTYSQIOGSA-N
• XLogP: 7.62
• TPSA: 244.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.10
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid (CID 146304231) is 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid is COc1cc(C2CC2(C(=O)O)n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)ccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid?

The InChIKey is VVWOVUIYYIDCQW-GTYSQIOGSA-N. The full InChI is InChI=1S/C54H56BrN5O15S2/c1-28-40-45(61)59(53(49(63)64)16-7-17-53)51(67)57(47(40)76-42(28)44-56-18-23-73-44)27-39(75-32-14-21-72-22-15-32)34-11-10-30(24-37(34)70-4)35-25-54(35,50(65)66)60-46(62)41-29(2)43(55)77-48(41)58(52(60)68)26-38(74-31-12-19-71-20-13-31)33-8-5-6-9-36(33)69-3/h5-6,8-11,18,23-24,31-32,35,38-39H,7,12-17,19-22,25-27H2,1-4H3,(H,63,64)(H,65,66)/t35?,38-,39?,54?/m0/s1.

What are the key properties of 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid?

1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 1159.10 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[2-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-carboxycyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146304231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).