3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid

C52H86N34O6 — CID 159076455

IUPAC3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCNCCCc1nc(NCCCc2nc(NCCN)nc(NCCCc3n/c(=N\CCCc4nc(NCCN)nc(NCCCc5nc(NCCCc6nc(N)nc(NCCN)n6)nc(NCCC(=O)O)n5)n4)nc(NCCC(=O)O)[nH]3)n2)nc(NCCC(=O)O)n1
InChIInChI=1S/C52H86N34O6/c1-57-20-2-8-33-71-43(82-48(76-33)63-26-14-38(87)88)59-22-6-12-36-74-46(85-51(79-36)67-30-18-54)62-25-5-11-35-73-45(84-50(78-35)65-28-16-40(91)92)60-23-7-13-37-75-47(86-52(80-37)68-31-19-55)61-24-4-10-34-72-44(83-49(77-34)64-27-15-39(89)90)58-21-3-9-32-69-41(56)81-42(70-32)66-29-17-53/h57H,2-31,53-55H2,1H3,(H,87,88)(H,89,90)(H,91,92)(H3,56,66,69,70,81)(H2,58,64,72,77,83)(H2,59,63,71,76,82)(H2,60,65,73,78,84)(H2,61,68,75,80,86)(H2,62,67,74,79,85)
InChIKeyMXSKRXLLPURZBP-UHFFFAOYSA-N
MW1283.49 g/mol
LogP-2.05
Rot. Bonds49

About 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 159076455) has the molecular formula C52H86N34O6 and a molecular weight of 1283.49 g/mol. Its IUPAC name is 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID159076455
Molecular FormulaC52H86N34O6
Molecular Weight1283.49 g/mol
Exact Mass1282.75
IUPAC Name3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCNCCCc1nc(NCCCc2nc(NCCN)nc(NCCCc3n/c(=N\CCCc4nc(NCCN)nc(NCCCc5nc(NCCCc6nc(N)nc(NCCN)n6)nc(NCCC(=O)O)n5)n4)nc(NCCC(=O)O)[nH]3)n2)nc(NCCC(=O)O)n1
InChIInChI=1S/C52H86N34O6/c1-57-20-2-8-33-71-43(82-48(76-33)63-26-14-38(87)88)59-22-6-12-36-74-46(85-51(79-36)67-30-18-54)62-25-5-11-35-73-45(84-50(78-35)65-28-16-40(91)92)60-23-7-13-37-75-47(86-52(80-37)68-31-19-55)61-24-4-10-34-72-44(83-49(77-34)64-27-15-39(89)90)58-21-3-9-32-69-41(56)81-42(70-32)66-29-17-53/h57H,2-31,53-55H2,1H3,(H,87,88)(H,89,90)(H,91,92)(H3,56,66,69,70,81)(H2,58,64,72,77,83)(H2,59,63,71,76,82)(H2,60,65,73,78,84)(H2,61,68,75,80,86)(H2,62,67,74,79,85)
InChIKeyMXSKRXLLPURZBP-UHFFFAOYSA-N
XLogP-2.05
TPSA595.59 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds49
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.49
LogP ≤ 5-2.05
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid (CID 159076455) is 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid is CNCCCc1nc(NCCCc2nc(NCCN)nc(NCCCc3n/c(=N\CCCc4nc(NCCN)nc(NCCCc5nc(NCCCc6nc(N)nc(NCCN)n6)nc(NCCC(=O)O)n5)n4)nc(NCCC(=O)O)[nH]3)n2)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is MXSKRXLLPURZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86N34O6/c1-57-20-2-8-33-71-43(82-48(76-33)63-26-14-38(87)88)59-22-6-12-36-74-46(85-51(79-36)67-30-18-54)62-25-5-11-35-73-45(84-50(78-35)65-28-16-40(91)92)60-23-7-13-37-75-47(86-52(80-37)68-31-19-55)61-24-4-10-34-72-44(83-49(77-34)64-27-15-39(89)90)58-21-3-9-32-69-41(56)81-42(70-32)66-29-17-53/h57H,2-31,53-55H2,1H3,(H,87,88)(H,89,90)(H,91,92)(H3,56,66,69,70,81)(H2,58,64,72,77,83)(H2,59,63,71,76,82)(H2,60,65,73,78,84)(H2,61,68,75,80,86)(H2,62,67,74,79,85).
What are the key properties of 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 1283.49 g/mol, XLogP of -2.05, 49 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[4-[3-[4-[3-[4-amino-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-carboxyethylamino)-1,3,5-triazin-2-yl]propylamino]-6-(2-aminoethylamino)-1,3,5-triazin-2-yl]propylimino]-6-[3-[[4-(2-aminoethylamino)-6-[3-[[4-(2-carboxyethylamino)-6-[3-(methylamino)propyl]-1,3,5-triazin-2-yl]amino]propyl]-1,3,5-triazin-2-yl]amino]propyl]-1H-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 159076455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).