3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid

C42H41ClFN7O8S — CID 137385247

IUPAC3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCO[C@H](CCC(=O)O)C6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C42H41ClFN7O8S/c1-57-41(55)36-34(46-38(39-45-14-19-60-39)47-37(36)32-12-4-26(44)20-33(32)43)24-48-15-16-50-28(21-48)22-51(42(50)56)27-5-9-30(10-6-27)59-29-7-2-25(3-8-29)40(54)49-17-18-58-31(23-49)11-13-35(52)53/h2-10,12,14,19-20,28,31,37H,11,13,15-18,21-24H2,1H3,(H,46,47)(H,52,53)/t28-,31+,37-/m0/s1
InChIKeyZCAQUGRCMZSNCU-QIJQKDRQSA-N
MW858.35 g/mol
LogP5.58
Rot. Bonds12

About 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid

3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid (PubChem CID 137385247) has the molecular formula C42H41ClFN7O8S and a molecular weight of 858.35 g/mol. Its IUPAC name is 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid
PubChem CID137385247
Molecular FormulaC42H41ClFN7O8S
Molecular Weight858.35 g/mol
Exact Mass857.24
IUPAC Name3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCO[C@H](CCC(=O)O)C6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C42H41ClFN7O8S/c1-57-41(55)36-34(46-38(39-45-14-19-60-39)47-37(36)32-12-4-26(44)20-33(32)43)24-48-15-16-50-28(21-48)22-51(42(50)56)27-5-9-30(10-6-27)59-29-7-2-25(3-8-29)40(54)49-17-18-58-31(23-49)11-13-35(52)53/h2-10,12,14,19-20,28,31,37H,11,13,15-18,21-24H2,1H3,(H,46,47)(H,52,53)/t28-,31+,37-/m0/s1
InChIKeyZCAQUGRCMZSNCU-QIJQKDRQSA-N
XLogP5.58
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.35
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid (CID 137385247) is 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(Oc5ccc(C(=O)N6CCO[C@H](CCC(=O)O)C6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid?
The InChIKey is ZCAQUGRCMZSNCU-QIJQKDRQSA-N. The full InChI is InChI=1S/C42H41ClFN7O8S/c1-57-41(55)36-34(46-38(39-45-14-19-60-39)47-37(36)32-12-4-26(44)20-33(32)43)24-48-15-16-50-28(21-48)22-51(42(50)56)27-5-9-30(10-6-27)59-29-7-2-25(3-8-29)40(54)49-17-18-58-31(23-49)11-13-35(52)53/h2-10,12,14,19-20,28,31,37H,11,13,15-18,21-24H2,1H3,(H,46,47)(H,52,53)/t28-,31+,37-/m0/s1.
What are the key properties of 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid?
3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid has a molecular weight of 858.35 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-[4-[4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 137385247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).