tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C29H50BN3O6 — CID 11017061

About tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 11017061) has the molecular formula C29H50BN3O6 and a molecular weight of 547.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 11017061
• Molecular Formula: C29H50BN3O6
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.38
• IUPAC Name: tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC1(C)COB(c2ccc(CNCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)OC1
• InChI: InChI=1S/C29H50BN3O6/c1-27(2,3)38-25(34)32-17-9-10-18-33(26(35)39-28(4,5)6)19-11-16-31-20-23-12-14-24(15-13-23)30-36-21-29(7,8)22-37-30/h12-15,31H,9-11,16-22H2,1-8H3,(H,32,34)
• InChIKey: YLRCRJYGBZXFJE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 11017061) is tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC1(C)COB(c2ccc(CNCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)OC1.

What is the InChIKey of tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is YLRCRJYGBZXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50BN3O6/c1-27(2,3)38-25(34)32-17-9-10-18-33(26(35)39-28(4,5)6)19-11-16-31-20-23-12-14-24(15-13-23)30-36-21-29(7,8)22-37-30/h12-15,31H,9-11,16-22H2,1-8H3,(H,32,34).

What are the key properties of tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 547.55 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 11017061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).