(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one

C27H32N4O3S — CID 110074780

IUPAC(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C27H32N4O3S/c1-35-12-7-25(28)27(32)31-8-9-33-10-11-34-26-6-5-22(24-16-29-19-30-17-24)15-23(26)14-20-3-2-4-21(13-20)18-31/h2-6,13,15-17,19,25H,7-12,14,18,28H2,1H3/t25-/m1/s1
InChIKeyTXWDDBKLYHLJSZ-RUZDIDTESA-N
MW492.65 g/mol
LogP3.55
Rot. Bonds5

About (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one

(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one (PubChem CID 110074780) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
PubChem CID110074780
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C27H32N4O3S/c1-35-12-7-25(28)27(32)31-8-9-33-10-11-34-26-6-5-22(24-16-29-19-30-17-24)15-23(26)14-20-3-2-4-21(13-20)18-31/h2-6,13,15-17,19,25H,7-12,14,18,28H2,1H3/t25-/m1/s1
InChIKeyTXWDDBKLYHLJSZ-RUZDIDTESA-N
XLogP3.55
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one (CID 110074780) is (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one is CSCC[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one?
The InChIKey is TXWDDBKLYHLJSZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-35-12-7-25(28)27(32)31-8-9-33-10-11-34-26-6-5-22(24-16-29-19-30-17-24)15-23(26)14-20-3-2-4-21(13-20)18-31/h2-6,13,15-17,19,25H,7-12,14,18,28H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one?
(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one has a molecular weight of 492.65 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one is sourced from PubChem (CID 110074780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).