tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C25H36IN5O5 — CID 78031603

About tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 78031603) has the molecular formula C25H36IN5O5 and a molecular weight of 613.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• PubChem CID: 78031603
• Molecular Formula: C25H36IN5O5
• Molecular Weight: 613.50 g/mol
• Exact Mass: 613.18
• IUPAC Name: tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
• SMILES: CC(c1ccc(-n2cc(I)c(N)nc2=O)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36IN5O5/c1-16(17-9-11-18(12-10-17)31-15-19(26)20(27)29-21(31)32)30(23(34)36-25(5,6)7)14-8-13-28-22(33)35-24(2,3)4/h9-12,15-16H,8,13-14H2,1-7H3,(H,28,33)(H2,27,29,32)
• InChIKey: ZPJUTARRQWCZNI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 78031603) is tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(c1ccc(-n2cc(I)c(N)nc2=O)cc1)N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

The InChIKey is ZPJUTARRQWCZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36IN5O5/c1-16(17-9-11-18(12-10-17)31-15-19(26)20(27)29-21(31)32)30(23(34)36-25(5,6)7)14-8-13-28-22(33)35-24(2,3)4/h9-12,15-16H,8,13-14H2,1-7H3,(H,28,33)(H2,27,29,32).

What are the key properties of tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?

tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 613.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4-amino-5-iodo-2-oxopyrimidin-1-yl)phenyl]ethyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 78031603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).