(2S)-2-amino-4-phenyl-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

C32H34N4O3 — CID 110064390

About (2S)-2-amino-4-phenyl-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

(2S)-2-amino-4-phenyl-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 110064390) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-amino-4-phenyl-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: (2S)-2-amino-4-phenyl-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: 110064390
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S)-2-amino-4-phenyl-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
• SMILES: N[C@@H](CCc1ccccc1)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C32H34N4O3/c33-30(11-9-24-5-2-1-3-6-24)32(37)36-13-14-38-15-16-39-31-12-10-27(29-20-34-23-35-21-29)19-28(31)18-25-7-4-8-26(17-25)22-36/h1-8,10,12,17,19-21,23,30H,9,11,13-16,18,22,33H2/t30-/m0/s1
• InChIKey: MPUYQJQWLQTYOR-PMERELPUSA-N
• XLogP: 4.43
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-phenyl-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 (2S)-2-amino-4-phenyl-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 110064390) is (2S)-2-amino-4-phenyl-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 (2S)-2-amino-4-phenyl-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 (2S)-2-amino-4-phenyl-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 N[C@@H](CCc1ccccc1)C(=O)N1CCOCCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1.

What is the InChIKey of (2S)-2-amino-4-phenyl-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 MPUYQJQWLQTYOR-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N4O3/c33-30(11-9-24-5-2-1-3-6-24)32(37)36-13-14-38-15-16-39-31-12-10-27(29-20-34-23-35-21-29)19-28(31)18-25-7-4-8-26(17-25)22-36/h1-8,10,12,17,19-21,23,30H,9,11,13-16,18,22,33H2/t30-/m0/s1.

What are the key properties of (2S)-2-amino-4-phenyl-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?

(2S)-2-amino-4-phenyl-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 522.65 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-phenyl-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 110064390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).