1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

C23H44BrN3O6 — CID 121383718

IUPAC1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)OC(=O)C(C)(C)Br
InChIInChI=1S/C23H44BrN3O6/c1-17(31-18(28)23(8,9)24)16-27(14-10-12-25-19(29)32-21(2,3)4)15-11-13-26-20(30)33-22(5,6)7/h17H,10-16H2,1-9H3,(H,25,29)(H,26,30)
InChIKeyBUQKDEWODQRWEL-UHFFFAOYSA-N
MW538.52 g/mol
LogP4.22
Rot. Bonds12

About 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 121383718) has the molecular formula C23H44BrN3O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
PubChem CID121383718
Molecular FormulaC23H44BrN3O6
Molecular Weight538.52 g/mol
Exact Mass537.24
IUPAC Name1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)OC(=O)C(C)(C)Br
InChIInChI=1S/C23H44BrN3O6/c1-17(31-18(28)23(8,9)24)16-27(14-10-12-25-19(29)32-21(2,3)4)15-11-13-26-20(30)33-22(5,6)7/h17H,10-16H2,1-9H3,(H,25,29)(H,26,30)
InChIKeyBUQKDEWODQRWEL-UHFFFAOYSA-N
XLogP4.22
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (CID 121383718) is 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is CC(CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is BUQKDEWODQRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44BrN3O6/c1-17(31-18(28)23(8,9)24)16-27(14-10-12-25-19(29)32-21(2,3)4)15-11-13-26-20(30)33-22(5,6)7/h17H,10-16H2,1-9H3,(H,25,29)(H,26,30).
What are the key properties of 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 538.52 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121383718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).