1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

C29H54BrN5O8 — CID 121383525

IUPAC1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN1CCOCC1)OC(=O)NCCCN(CCCNC(=O)OC(C)CN1CCOCC1)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C29H54BrN5O8/c1-23(41-26(36)29(4,5)30)20-33(10-6-8-31-27(37)42-24(2)21-34-12-16-39-17-13-34)11-7-9-32-28(38)43-25(3)22-35-14-18-40-19-15-35/h23-25H,6-22H2,1-5H3,(H,31,37)(H,32,38)
InChIKeyVUPLQAXWESIOJQ-UHFFFAOYSA-N
MW680.68 g/mol
LogP2.07
Rot. Bonds18

About 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 121383525) has the molecular formula C29H54BrN5O8 and a molecular weight of 680.68 g/mol. Its IUPAC name is 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
PubChem CID121383525
Molecular FormulaC29H54BrN5O8
Molecular Weight680.68 g/mol
Exact Mass679.32
IUPAC Name1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN1CCOCC1)OC(=O)NCCCN(CCCNC(=O)OC(C)CN1CCOCC1)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C29H54BrN5O8/c1-23(41-26(36)29(4,5)30)20-33(10-6-8-31-27(37)42-24(2)21-34-12-16-39-17-13-34)11-7-9-32-28(38)43-25(3)22-35-14-18-40-19-15-35/h23-25H,6-22H2,1-5H3,(H,31,37)(H,32,38)
InChIKeyVUPLQAXWESIOJQ-UHFFFAOYSA-N
XLogP2.07
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (CID 121383525) is 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is CC(CN1CCOCC1)OC(=O)NCCCN(CCCNC(=O)OC(C)CN1CCOCC1)CC(C)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is VUPLQAXWESIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54BrN5O8/c1-23(41-26(36)29(4,5)30)20-33(10-6-8-31-27(37)42-24(2)21-34-12-16-39-17-13-34)11-7-9-32-28(38)43-25(3)22-35-14-18-40-19-15-35/h23-25H,6-22H2,1-5H3,(H,31,37)(H,32,38).
What are the key properties of 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 680.68 g/mol, XLogP of 2.07, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(1-morpholin-4-ylpropan-2-yloxycarbonylamino)propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).