benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane

C64H75FI2N8O10 — CID 161041717

About benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane

benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane (PubChem CID 161041717) has the molecular formula C64H75FI2N8O10 and a molecular weight of 1390.16 g/mol. Its IUPAC name is benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane
• PubChem CID: 161041717
• Molecular Formula: C64H75FI2N8O10
• Molecular Weight: 1390.16 g/mol
• Exact Mass: 1389.37
• IUPAC Name: benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane
• SMILES: CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(-n2cc(I)c(N)nc2=O)cc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.O=C(OC(=O)c1ccccc1)c1ccccc1.[2H]CF
• InChI: InChI=1S/C28H33IN4O4.C21H29IN4O3.C14H10O3.CH3F/c1-6-7-17-32(27(36)37-28(3,4)5)19(2)20-13-15-22(16-14-20)33-18-23(29)24(31-26(33)35)30-25(34)21-11-9-8-10-12-21;1-6-7-12-25(20(28)29-21(3,4)5)14(2)15-8-10-16(11-9-15)26-13-17(22)18(23)24-19(26)27;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-2/h8-16,18-19H,6-7,17H2,1-5H3,(H,30,31,34,35);8-11,13-14H,6-7,12H2,1-5H3,(H2,23,24,27);1-10H;1H3/t19-;14-;;/m00../s1/i;;;1D
• InChIKey: UAYURJWWWUYCKK-UJCJIXEISA-N
• XLogP: 13.97
• TPSA: 227.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.16
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane?

The IUPAC name of benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane (CID 161041717) is benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane.

What is the SMILES notation for benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane?

The canonical SMILES for benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane is CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(-n2cc(I)c(N)nc2=O)cc1.CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1.O=C(OC(=O)c1ccccc1)c1ccccc1.[2H]CF.

What is the InChIKey of benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane?

The InChIKey is UAYURJWWWUYCKK-UJCJIXEISA-N. The full InChI is InChI=1S/C28H33IN4O4.C21H29IN4O3.C14H10O3.CH3F/c1-6-7-17-32(27(36)37-28(3,4)5)19(2)20-13-15-22(16-14-20)33-18-23(29)24(31-26(33)35)30-25(34)21-11-9-8-10-12-21;1-6-7-12-25(20(28)29-21(3,4)5)14(2)15-8-10-16(11-9-15)26-13-17(22)18(23)24-19(26)27;15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-2/h8-16,18-19H,6-7,17H2,1-5H3,(H,30,31,34,35);8-11,13-14H,6-7,12H2,1-5H3,(H2,23,24,27);1-10H;1H3/t19-;14-;;/m00../s1/i;;;1D.

What are the key properties of benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane?

benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane has a molecular weight of 1390.16 g/mol, XLogP of 13.97, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl benzoate;tert-butyl N-[(1S)-1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate;deuterio(fluoro)methane is sourced from PubChem (CID 161041717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).