1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C85H88N12O21S3 — CID 146586882

IUPAC1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1c1ccc([C@H](Cn2c(=O)n(C3(C(N)=O)CC3c3ccc([C@H](Cn4c(=O)n(C5(C(=O)O)CC5)c(=O)c5c(C)c(-n6cccn6)sc54)OC4CCOCC4)c(OC)c3)c(=O)c3c(C)c(-c4ncco4)sc32)OC2CCOCC2)c(OC)c1
InChIInChI=1S/C85H88N12O21S3/c1-44-63-71(99)96(84(77(86)101)39-55(84)47-13-15-53(58(37-47)109-6)62(118-51-21-33-113-34-22-51)43-93-76-65(46(3)73(121-76)94-28-10-25-90-94)70(98)95(80(93)105)83(23-24-83)79(103)104)81(106)91(74(63)119-66(44)68-88-26-35-114-68)42-61(117-50-19-31-112-32-20-50)54-16-14-48(38-59(54)110-7)56-40-85(56,78(102)87-4)97-72(100)64-45(2)67(69-89-27-36-115-69)120-75(64)92(82(97)107)41-60(116-49-17-29-111-30-18-49)52-11-8-9-12-57(52)108-5/h8-16,25-28,35-38,49-51,55-56,60-62H,17-24,29-34,39-43H2,1-7H3,(H2,86,101)(H,87,102)(H,103,104)/t55?,56?,60-,61-,62-,84?,85?/m0/s1
InChIKeyXKQZDTSRCJFZCY-ROLZVBAFSA-N
MW1709.90 g/mol
LogP9.13
Rot. Bonds29

About 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 146586882) has the molecular formula C85H88N12O21S3 and a molecular weight of 1709.90 g/mol. Its IUPAC name is 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID146586882
Molecular FormulaC85H88N12O21S3
Molecular Weight1709.90 g/mol
Exact Mass1708.53
IUPAC Name1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1c1ccc([C@H](Cn2c(=O)n(C3(C(N)=O)CC3c3ccc([C@H](Cn4c(=O)n(C5(C(=O)O)CC5)c(=O)c5c(C)c(-n6cccn6)sc54)OC4CCOCC4)c(OC)c3)c(=O)c3c(C)c(-c4ncco4)sc32)OC2CCOCC2)c(OC)c1
InChIInChI=1S/C85H88N12O21S3/c1-44-63-71(99)96(84(77(86)101)39-55(84)47-13-15-53(58(37-47)109-6)62(118-51-21-33-113-34-22-51)43-93-76-65(46(3)73(121-76)94-28-10-25-90-94)70(98)95(80(93)105)83(23-24-83)79(103)104)81(106)91(74(63)119-66(44)68-88-26-35-114-68)42-61(117-50-19-31-112-32-20-50)54-16-14-48(38-59(54)110-7)56-40-85(56,78(102)87-4)97-72(100)64-45(2)67(69-89-27-36-115-69)120-75(64)92(82(97)107)41-60(116-49-17-29-111-30-18-49)52-11-8-9-12-57(52)108-5/h8-16,25-28,35-38,49-51,55-56,60-62H,17-24,29-34,39-43H2,1-7H3,(H2,86,101)(H,87,102)(H,103,104)/t55?,56?,60-,61-,62-,84?,85?/m0/s1
InChIKeyXKQZDTSRCJFZCY-ROLZVBAFSA-N
XLogP9.13
TPSA394.44 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.90
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Analyze 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 146586882) is 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is CNC(=O)C1(n2c(=O)c3c(C)c(-c4ncco4)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1c1ccc([C@H](Cn2c(=O)n(C3(C(N)=O)CC3c3ccc([C@H](Cn4c(=O)n(C5(C(=O)O)CC5)c(=O)c5c(C)c(-n6cccn6)sc54)OC4CCOCC4)c(OC)c3)c(=O)c3c(C)c(-c4ncco4)sc32)OC2CCOCC2)c(OC)c1.
What is the InChIKey of 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XKQZDTSRCJFZCY-ROLZVBAFSA-N. The full InChI is InChI=1S/C85H88N12O21S3/c1-44-63-71(99)96(84(77(86)101)39-55(84)47-13-15-53(58(37-47)109-6)62(118-51-21-33-113-34-22-51)43-93-76-65(46(3)73(121-76)94-28-10-25-90-94)70(98)95(80(93)105)83(23-24-83)79(103)104)81(106)91(74(63)119-66(44)68-88-26-35-114-68)42-61(117-50-19-31-112-32-20-50)54-16-14-48(38-59(54)110-7)56-40-85(56,78(102)87-4)97-72(100)64-45(2)67(69-89-27-36-115-69)120-75(64)92(82(97)107)41-60(116-49-17-29-111-30-18-49)52-11-8-9-12-57(52)108-5/h8-16,25-28,35-38,49-51,55-56,60-62H,17-24,29-34,39-43H2,1-7H3,(H2,86,101)(H,87,102)(H,103,104)/t55?,56?,60-,61-,62-,84?,85?/m0/s1.
What are the key properties of 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?
1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 1709.90 g/mol, XLogP of 9.13, 29 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-[4-[2-carbamoyl-2-[1-[(2R)-2-[2-methoxy-4-[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]-2-(methylcarbamoyl)cyclopropyl]phenyl]-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-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146586882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).