[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C33H56N4O6 — CID 166810402

About [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 166810402) has the molecular formula C33H56N4O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• PubChem CID: 166810402
• Molecular Formula: C33H56N4O6
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.42
• IUPAC Name: [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• SMILES: CCCCOCC(CN1CC1)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(COCCCC)CN2CC2C)c1
• InChI: InChI=1S/C33H56N4O6/c1-8-10-17-40-23-28(21-36-15-16-36)42-30(38)34-32(4,5)26-13-12-14-27(19-26)33(6,7)35-31(39)43-29(22-37-20-25(37)3)24-41-18-11-9-2/h12-14,19,25,28-29H,8-11,15-18,20-24H2,1-7H3,(H,34,38)(H,35,39)
• InChIKey: AJYNLQMSCVEBBD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	5.00
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 166810402) is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is CCCCOCC(CN1CC1)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(COCCCC)CN2CC2C)c1.

What is the InChIKey of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The InChIKey is AJYNLQMSCVEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O6/c1-8-10-17-40-23-28(21-36-15-16-36)42-30(38)34-32(4,5)26-13-12-14-27(19-26)33(6,7)35-31(39)43-29(22-37-20-25(37)3)24-41-18-11-9-2/h12-14,19,25,28-29H,8-11,15-18,20-24H2,1-7H3,(H,34,38)(H,35,39).

What are the key properties of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 604.83 g/mol, XLogP of 5.00, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 166810402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).