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

C53H102BrN9O14 — CID 121383719

IUPAC1-[bis[3-[1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]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)NCCCN(CCCNC(=O)OC(C)CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C53H102BrN9O14/c1-39(71-42(64)53(16,17)54)36-61(30-18-24-55-43(65)72-40(2)37-62(32-20-26-57-45(67)74-49(4,5)6)33-21-27-58-46(68)75-50(7,8)9)31-19-25-56-44(66)73-41(3)38-63(34-22-28-59-47(69)76-51(10,11)12)35-23-29-60-48(70)77-52(13,14)15/h39-41H,18-38H2,1-17H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)
InChIKeyQXWYIGHXZGNTRR-UHFFFAOYSA-N
MW1169.35 g/mol
LogP7.67
Rot. Bonds34

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

1-[bis[3-[1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 121383719) has the molecular formula C53H102BrN9O14 and a molecular weight of 1169.35 g/mol. Its IUPAC name is 1-[bis[3-[1-[bis[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-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
PubChem CID121383719
Molecular FormulaC53H102BrN9O14
Molecular Weight1169.35 g/mol
Exact Mass1167.67
IUPAC Name1-[bis[3-[1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]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)NCCCN(CCCNC(=O)OC(C)CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br
InChIInChI=1S/C53H102BrN9O14/c1-39(71-42(64)53(16,17)54)36-61(30-18-24-55-43(65)72-40(2)37-62(32-20-26-57-45(67)74-49(4,5)6)33-21-27-58-46(68)75-50(7,8)9)31-19-25-56-44(66)73-41(3)38-63(34-22-28-59-47(69)76-51(10,11)12)35-23-29-60-48(70)77-52(13,14)15/h39-41H,18-38H2,1-17H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)
InChIKeyQXWYIGHXZGNTRR-UHFFFAOYSA-N
XLogP7.67
TPSA266.00 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.35
LogP ≤ 57.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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-[bis[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-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (CID 121383719) is 1-[bis[3-[1-[bis[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-[bis[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-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]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)NCCCN(CCCNC(=O)OC(C)CN(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)CC(C)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-[bis[3-[1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is QXWYIGHXZGNTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102BrN9O14/c1-39(71-42(64)53(16,17)54)36-61(30-18-24-55-43(65)72-40(2)37-62(32-20-26-57-45(67)74-49(4,5)6)33-21-27-58-46(68)75-50(7,8)9)31-19-25-56-44(66)73-41(3)38-63(34-22-28-59-47(69)76-51(10,11)12)35-23-29-60-48(70)77-52(13,14)15/h39-41H,18-38H2,1-17H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70).
What are the key properties of 1-[bis[3-[1-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?
1-[bis[3-[1-[bis[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 1169.35 g/mol, XLogP of 7.67, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-[1-[bis[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 121383719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).