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

C43H86BrN9O10 — CID 121389968

IUPAC1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN(CCCN)CCCNC(=O)OC(C)(C)C)OC(=O)NCCCN(CCCNC(=O)OC(C)CN(CCCN)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C43H86BrN9O10/c1-33(59-36(54)43(10,11)44)30-53(28-14-20-47-37(55)60-34(2)31-51(24-12-18-45)26-16-22-49-39(57)62-41(4,5)6)29-15-21-48-38(56)61-35(3)32-52(25-13-19-46)27-17-23-50-40(58)63-42(7,8)9/h33-35H,12-32,45-46H2,1-11H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)
InChIKeySFUGWJZDOPUTEK-UHFFFAOYSA-N
MW969.12 g/mol
LogP4.53
Rot. Bonds32

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

1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 121389968) has the molecular formula C43H86BrN9O10 and a molecular weight of 969.12 g/mol. Its IUPAC name is 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
PubChem CID121389968
Molecular FormulaC43H86BrN9O10
Molecular Weight969.12 g/mol
Exact Mass967.57
IUPAC Name1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(CN(CCCN)CCCNC(=O)OC(C)(C)C)OC(=O)NCCCN(CCCNC(=O)OC(C)CN(CCCN)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C43H86BrN9O10/c1-33(59-36(54)43(10,11)44)30-53(28-14-20-47-37(55)60-34(2)31-51(24-12-18-45)26-16-22-49-39(57)62-41(4,5)6)29-15-21-48-38(56)61-35(3)32-52(25-13-19-46)27-17-23-50-40(58)63-42(7,8)9/h33-35H,12-32,45-46H2,1-11H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)
InChIKeySFUGWJZDOPUTEK-UHFFFAOYSA-N
XLogP4.53
TPSA241.38 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.12
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (CID 121389968) is 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is CC(CN(CCCN)CCCNC(=O)OC(C)(C)C)OC(=O)NCCCN(CCCNC(=O)OC(C)CN(CCCN)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is SFUGWJZDOPUTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86BrN9O10/c1-33(59-36(54)43(10,11)44)30-53(28-14-20-47-37(55)60-34(2)31-51(24-12-18-45)26-16-22-49-39(57)62-41(4,5)6)29-15-21-48-38(56)61-35(3)32-52(25-13-19-46)27-17-23-50-40(58)63-42(7,8)9/h33-35H,12-32,45-46H2,1-11H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58).
What are the key properties of 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 969.12 g/mol, XLogP of 4.53, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-[1-[3-aminopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121389968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).