2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

C85H95Br2N9O21S3 — CID 146304354

About 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid

2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (PubChem CID 146304354) has the molecular formula C85H95Br2N9O21S3 and a molecular weight of 1834.75 g/mol. Its IUPAC name is 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• PubChem CID: 146304354
• Molecular Formula: C85H95Br2N9O21S3
• Molecular Weight: 1834.75 g/mol
• Exact Mass: 1831.42
• IUPAC Name: 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid
• SMILES: CNC(=O)CC1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccc(C4CC4(CC(=O)NCCOC)n4c(=O)c5c(C)c(-c6ncco6)sc5n(CC(OC5CCOCC5)c5ccccc5OC)c4=O)cc3OC)c2=O)CC1c1ccc(OC)c([C@H](Cn2c(=O)n(C3(CC(=O)O)CC3)c(=O)c3c(C)c(Br)sc32)OC2CCOCC2)c1
• InChI: InChI=1S/C85H95Br2N9O21S3/c1-45-67-75(102)95(81(105)91(77(67)118-70(45)73-90-26-34-114-73)42-61(115-50-17-27-111-28-18-50)53-11-9-10-12-58(53)108-6)85(40-65(98)89-25-33-107-5)38-57(85)49-13-15-54(60(36-49)110-8)62(116-51-19-29-112-30-20-51)43-93-79-69(47(3)72(87)120-79)76(103)96(82(93)106)84(39-64(97)88-4)37-56(84)48-14-16-59(109-7)55(35-48)63(117-52-21-31-113-32-22-52)44-92-78-68(46(2)71(86)119-78)74(101)94(80(92)104)83(23-24-83)41-66(99)100/h9-16,26,34-36,50-52,56-57,61-63H,17-25,27-33,37-44H2,1-8H3,(H,88,97)(H,89,98)(H,99,100)/t56?,57?,61?,62-,63-,84?,85?/m0/s1
• InChIKey: WKKODLQVRPYVPE-XZVOMRRYSA-N
• XLogP: 11.26
• TPSA: 345.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.75
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid (CID 146304354) is 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is CNC(=O)CC1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccc(C4CC4(CC(=O)NCCOC)n4c(=O)c5c(C)c(-c6ncco6)sc5n(CC(OC5CCOCC5)c5ccccc5OC)c4=O)cc3OC)c2=O)CC1c1ccc(OC)c([C@H](Cn2c(=O)n(C3(CC(=O)O)CC3)c(=O)c3c(C)c(Br)sc32)OC2CCOCC2)c1.

What is the InChIKey of 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

The InChIKey is WKKODLQVRPYVPE-XZVOMRRYSA-N. The full InChI is InChI=1S/C85H95Br2N9O21S3/c1-45-67-75(102)95(81(105)91(77(67)118-70(45)73-90-26-34-114-73)42-61(115-50-17-27-111-28-18-50)53-11-9-10-12-58(53)108-6)85(40-65(98)89-25-33-107-5)38-57(85)49-13-15-54(60(36-49)110-8)62(116-51-19-29-112-30-20-51)43-93-79-69(47(3)72(87)120-79)76(103)96(82(93)106)84(39-64(97)88-4)37-56(84)48-14-16-59(109-7)55(35-48)63(117-52-21-31-113-32-22-52)44-92-78-68(46(2)71(86)119-78)74(101)94(80(92)104)83(23-24-83)41-66(99)100/h9-16,26,34-36,50-52,56-57,61-63H,17-25,27-33,37-44H2,1-8H3,(H,88,97)(H,89,98)(H,99,100)/t56?,57?,61?,62-,63-,84?,85?/m0/s1.

What are the key properties of 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid?

2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid has a molecular weight of 1834.75 g/mol, XLogP of 11.26, 33 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-bromo-1-[(2R)-2-[5-[2-[6-bromo-1-[(2R)-2-[2-methoxy-4-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-2-[1-[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]phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-[2-(methylamino)-2-oxoethyl]cyclopropyl]-2-methoxyphenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 146304354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).