tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate

C28H33IN4O4 — CID 90210589

About tert-butyl N-[(1S)-1-[4-(4-benzamido-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 (PubChem CID 90210589) has the molecular formula C28H33IN4O4 and a molecular weight of 616.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate
• PubChem CID: 90210589
• Molecular Formula: C28H33IN4O4
• Molecular Weight: 616.50 g/mol
• Exact Mass: 616.15
• IUPAC Name: tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate
• SMILES: CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(-n2cc(I)c(NC(=O)c3ccccc3)nc2=O)cc1
• InChI: InChI=1S/C28H33IN4O4/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/h8-16,18-19H,6-7,17H2,1-5H3,(H,30,31,34,35)/t19-/m0/s1
• InChIKey: IGCDQUICBCSBKH-IBGZPJMESA-N
• XLogP: 6.19
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate (CID 90210589) is tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate?

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

What is the InChIKey of tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate?

The InChIKey is IGCDQUICBCSBKH-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33IN4O4/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/h8-16,18-19H,6-7,17H2,1-5H3,(H,30,31,34,35)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-(4-benzamido-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 has a molecular weight of 616.50 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-butylcarbamate is sourced from PubChem (CID 90210589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).