1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide

C57H64BrN7O13S2 — CID 146304247

IUPAC1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CCC(c2ccc([C@H](Cn3c(=O)n(C4(C(=O)NC)CC4)c(=O)c4c(C)c(-c5ncco5)sc43)OC3CCOCC3)c(OC)c2)C1
InChIInChI=1S/C57H64BrN7O13S2/c1-31-43-48(66)64(56(19-20-56)52(68)59-3)54(70)62(50(43)79-45(31)47-61-21-26-76-47)30-42(78-36-16-24-75-25-17-36)38-12-11-33(27-40(38)73-6)34-13-18-57(28-34,53(69)60-4)65-49(67)44-32(2)46(58)80-51(44)63(55(65)71)29-41(77-35-14-22-74-23-15-35)37-9-7-8-10-39(37)72-5/h7-12,21,26-27,34-36,41-42H,13-20,22-25,28-30H2,1-6H3,(H,59,68)(H,60,69)/t34?,41-,42-,57?/m0/s1
InChIKeyRXJVMQRADVCFMX-CSNWTSGHSA-N
MW1199.21 g/mol
LogP7.33
Rot. Bonds18

About 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide (PubChem CID 146304247) has the molecular formula C57H64BrN7O13S2 and a molecular weight of 1199.21 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide
PubChem CID146304247
Molecular FormulaC57H64BrN7O13S2
Molecular Weight1199.21 g/mol
Exact Mass1197.32
IUPAC Name1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)C1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CCC(c2ccc([C@H](Cn3c(=O)n(C4(C(=O)NC)CC4)c(=O)c4c(C)c(-c5ncco5)sc43)OC3CCOCC3)c(OC)c2)C1
InChIInChI=1S/C57H64BrN7O13S2/c1-31-43-48(66)64(56(19-20-56)52(68)59-3)54(70)62(50(43)79-45(31)47-61-21-26-76-47)30-42(78-36-16-24-75-25-17-36)38-12-11-33(27-40(38)73-6)34-13-18-57(28-34,53(69)60-4)65-49(67)44-32(2)46(58)80-51(44)63(55(65)71)29-41(77-35-14-22-74-23-15-35)37-9-7-8-10-39(37)72-5/h7-12,21,26-27,34-36,41-42H,13-20,22-25,28-30H2,1-6H3,(H,59,68)(H,60,69)/t34?,41-,42-,57?/m0/s1
InChIKeyRXJVMQRADVCFMX-CSNWTSGHSA-N
XLogP7.33
TPSA227.61 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.21
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide (CID 146304247) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide is CNC(=O)C1(n2c(=O)c3c(C)c(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CCC(c2ccc([C@H](Cn3c(=O)n(C4(C(=O)NC)CC4)c(=O)c4c(C)c(-c5ncco5)sc43)OC3CCOCC3)c(OC)c2)C1.
What is the InChIKey of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide?
The InChIKey is RXJVMQRADVCFMX-CSNWTSGHSA-N. The full InChI is InChI=1S/C57H64BrN7O13S2/c1-31-43-48(66)64(56(19-20-56)52(68)59-3)54(70)62(50(43)79-45(31)47-61-21-26-76-47)30-42(78-36-16-24-75-25-17-36)38-12-11-33(27-40(38)73-6)34-13-18-57(28-34,53(69)60-4)65-49(67)44-32(2)46(58)80-51(44)63(55(65)71)29-41(77-35-14-22-74-23-15-35)37-9-7-8-10-39(37)72-5/h7-12,21,26-27,34-36,41-42H,13-20,22-25,28-30H2,1-6H3,(H,59,68)(H,60,69)/t34?,41-,42-,57?/m0/s1.
What are the key properties of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide?
1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide has a molecular weight of 1199.21 g/mol, XLogP of 7.33, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-3-[3-methoxy-4-[(1R)-2-[5-methyl-3-[1-(methylcarbamoyl)cyclopropyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(oxan-4-yloxy)ethyl]phenyl]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 146304247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).