2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid

C37H61N12O4P — CID 155298082

IUPAC2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid
SMILESO=C(CCCC(=O)NCCP(O)O)NCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C37H61N12O4P/c50-34(13-6-14-35(51)41-21-26-54(52)53)40-20-25-48-23-15-30(16-24-48)43-36-32-11-4-5-12-33(32)44-37(45-36)42-27-31-28-49(47-46-31)22-8-18-38-17-7-19-39-29-9-2-1-3-10-29/h4-5,11-12,28-30,38-39,52-53H,1-3,6-10,13-27H2,(H,40,50)(H,41,51)(H2,42,43,44,45)
InChIKeyYOTHSHQARUJWGE-UHFFFAOYSA-N
MW768.95 g/mol
LogP2.70
Rot. Bonds24

About 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid

2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid (PubChem CID 155298082) has the molecular formula C37H61N12O4P and a molecular weight of 768.95 g/mol. Its IUPAC name is 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid.

Molecular Properties

Compound Name2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid
PubChem CID155298082
Molecular FormulaC37H61N12O4P
Molecular Weight768.95 g/mol
Exact Mass768.47
IUPAC Name2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid
SMILESO=C(CCCC(=O)NCCP(O)O)NCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C37H61N12O4P/c50-34(13-6-14-35(51)41-21-26-54(52)53)40-20-25-48-23-15-30(16-24-48)43-36-32-11-4-5-12-33(32)44-37(45-36)42-27-31-28-49(47-46-31)22-8-18-38-17-7-19-39-29-9-2-1-3-10-29/h4-5,11-12,28-30,38-39,52-53H,1-3,6-10,13-27H2,(H,40,50)(H,41,51)(H2,42,43,44,45)
InChIKeyYOTHSHQARUJWGE-UHFFFAOYSA-N
XLogP2.70
TPSA206.51 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 52.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The IUPAC name of 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid (CID 155298082) is 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid.
What is the SMILES notation for 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The canonical SMILES for 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid is O=C(CCCC(=O)NCCP(O)O)NCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.
What is the InChIKey of 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The InChIKey is YOTHSHQARUJWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N12O4P/c50-34(13-6-14-35(51)41-21-26-54(52)53)40-20-25-48-23-15-30(16-24-48)43-36-32-11-4-5-12-33(32)44-37(45-36)42-27-31-28-49(47-46-31)22-8-18-38-17-7-19-39-29-9-2-1-3-10-29/h4-5,11-12,28-30,38-39,52-53H,1-3,6-10,13-27H2,(H,40,50)(H,41,51)(H2,42,43,44,45).
What are the key properties of 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid?
2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid has a molecular weight of 768.95 g/mol, XLogP of 2.70, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethylamino]-5-oxopentanoyl]amino]ethylphosphonous acid is sourced from PubChem (CID 155298082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).