3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate

C22H35IN4O6 — CID 140548517

IUPAC3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)N(c1ccc(I)nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35IN4O6/c1-20(2,3)27(16-12-11-15(23)24-25-16)19(30)31-14-10-13-26(17(28)32-21(4,5)6)18(29)33-22(7,8)9/h11-12H,10,13-14H2,1-9H3
InChIKeyCLNSPCMORCHKLM-UHFFFAOYSA-N
MW578.45 g/mol
LogP5.39
Rot. Bonds5

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate (PubChem CID 140548517) has the molecular formula C22H35IN4O6 and a molecular weight of 578.45 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate.

Molecular Properties

Compound Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate
PubChem CID140548517
Molecular FormulaC22H35IN4O6
Molecular Weight578.45 g/mol
Exact Mass578.16
IUPAC Name3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCOC(=O)N(c1ccc(I)nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35IN4O6/c1-20(2,3)27(16-12-11-15(23)24-25-16)19(30)31-14-10-13-26(17(28)32-21(4,5)6)18(29)33-22(7,8)9/h11-12H,10,13-14H2,1-9H3
InChIKeyCLNSPCMORCHKLM-UHFFFAOYSA-N
XLogP5.39
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate?
The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate (CID 140548517) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate.
What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate?
The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate is CC(C)(C)OC(=O)N(CCCOC(=O)N(c1ccc(I)nn1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate?
The InChIKey is CLNSPCMORCHKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IN4O6/c1-20(2,3)27(16-12-11-15(23)24-25-16)19(30)31-14-10-13-26(17(28)32-21(4,5)6)18(29)33-22(7,8)9/h11-12H,10,13-14H2,1-9H3.
What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate?
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate has a molecular weight of 578.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl N-tert-butyl-N-(6-iodopyridazin-3-yl)carbamate is sourced from PubChem (CID 140548517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).