4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C48H61N7O7S2 — CID 11820995

About 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 11820995) has the molecular formula C48H61N7O7S2 and a molecular weight of 912.19 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 11820995
• Molecular Formula: C48H61N7O7S2
• Molecular Weight: 912.19 g/mol
• Exact Mass: 911.41
• IUPAC Name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
• InChI: InChI=1S/C40H50N4O4S.C8H11N3O3S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t49-;6-,7+/m00/s1
• InChIKey: JEMACSSGXHVTLI-GOIJNKMLSA-N
• XLogP: 7.76
• TPSA: 176.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.19
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 11820995) is 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1.Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is JEMACSSGXHVTLI-GOIJNKMLSA-N. The full InChI is InChI=1S/C40H50N4O4S.C8H11N3O3S/c1-5-7-21-47-22-23-48-37-13-8-31(9-14-37)32-10-17-39-34(24-32)25-33(18-20-43(39)27-30(3)4)40(45)42-35-11-15-38(16-12-35)49(46)28-36-26-41-29-44(36)19-6-2;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h8-17,24-26,29-30H,5-7,18-23,27-28H2,1-4H3,(H,42,45);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t49-;6-,7+/m00/s1.

What are the key properties of 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 912.19 g/mol, XLogP of 7.76, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 11820995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).