[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate

C27H30Cl2N4O6 — CID 20818719

IUPAC[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate
SMILESCC(C)(N)C(=O)N[C@H](COC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCN2C(=O)OC[C@]2(Cc2ccccc2)C1
InChIInChI=1S/C27H30Cl2N4O6/c1-26(2,30)24(36)31-21(14-38-23(35)18-10-19(28)12-20(29)11-18)22(34)32-8-9-33-25(37)39-16-27(33,15-32)13-17-6-4-3-5-7-17/h3-7,10-12,21H,8-9,13-16,30H2,1-2H3,(H,31,36)/t21-,27+/m1/s1
InChIKeyQYGVNSBRVBOEHN-ZBLYBZFDSA-N
MW577.47 g/mol
LogP2.65
Rot. Bonds8

About [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate

[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate (PubChem CID 20818719) has the molecular formula C27H30Cl2N4O6 and a molecular weight of 577.47 g/mol. Its IUPAC name is [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate
PubChem CID20818719
Molecular FormulaC27H30Cl2N4O6
Molecular Weight577.47 g/mol
Exact Mass576.15
IUPAC Name[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate
SMILESCC(C)(N)C(=O)N[C@H](COC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCN2C(=O)OC[C@]2(Cc2ccccc2)C1
InChIInChI=1S/C27H30Cl2N4O6/c1-26(2,30)24(36)31-21(14-38-23(35)18-10-19(28)12-20(29)11-18)22(34)32-8-9-33-25(37)39-16-27(33,15-32)13-17-6-4-3-5-7-17/h3-7,10-12,21H,8-9,13-16,30H2,1-2H3,(H,31,36)/t21-,27+/m1/s1
InChIKeyQYGVNSBRVBOEHN-ZBLYBZFDSA-N
XLogP2.65
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate?
The IUPAC name of [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate (CID 20818719) is [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate?
The canonical SMILES for [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate is CC(C)(N)C(=O)N[C@H](COC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCN2C(=O)OC[C@]2(Cc2ccccc2)C1.
What is the InChIKey of [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate?
The InChIKey is QYGVNSBRVBOEHN-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H30Cl2N4O6/c1-26(2,30)24(36)31-21(14-38-23(35)18-10-19(28)12-20(29)11-18)22(34)32-8-9-33-25(37)39-16-27(33,15-32)13-17-6-4-3-5-7-17/h3-7,10-12,21H,8-9,13-16,30H2,1-2H3,(H,31,36)/t21-,27+/m1/s1.
What are the key properties of [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate?
[(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate has a molecular weight of 577.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(8aS)-8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-2-[(2-amino-2-methylpropanoyl)amino]-3-oxopropyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 20818719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).