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

C38H64N13O5P — CID 155298144

IUPAC2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid
SMILESNC(CCC(=O)NCC(O)CN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCP(O)O
InChIInChI=1S/C38H64N13O5P/c39-33(37(54)42-19-23-57(55)56)12-13-35(53)43-25-31(52)27-50-21-14-29(15-22-50)45-36-32-10-4-5-11-34(32)46-38(47-36)44-24-30-26-51(49-48-30)20-7-17-40-16-6-18-41-28-8-2-1-3-9-28/h4-5,10-11,26,28-29,31,33,40-41,52,55-56H,1-3,6-9,12-25,27,39H2,(H,42,54)(H,43,53)(H2,44,45,46,47)
InChIKeyJBIDJYUUAAZLMT-UHFFFAOYSA-N
MW813.99 g/mol
LogP1.00
Rot. Bonds25

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

2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid (PubChem CID 155298144) has the molecular formula C38H64N13O5P and a molecular weight of 813.99 g/mol. Its IUPAC name is 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid.

Molecular Properties

Compound Name2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid
PubChem CID155298144
Molecular FormulaC38H64N13O5P
Molecular Weight813.99 g/mol
Exact Mass813.49
IUPAC Name2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid
SMILESNC(CCC(=O)NCC(O)CN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCP(O)O
InChIInChI=1S/C38H64N13O5P/c39-33(37(54)42-19-23-57(55)56)12-13-35(53)43-25-31(52)27-50-21-14-29(15-22-50)45-36-32-10-4-5-11-34(32)46-38(47-36)44-24-30-26-51(49-48-30)20-7-17-40-16-6-18-41-28-8-2-1-3-9-28/h4-5,10-11,26,28-29,31,33,40-41,52,55-56H,1-3,6-9,12-25,27,39H2,(H,42,54)(H,43,53)(H2,44,45,46,47)
InChIKeyJBIDJYUUAAZLMT-UHFFFAOYSA-N
XLogP1.00
TPSA252.76 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 51.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The IUPAC name of 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid (CID 155298144) is 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid.
What is the SMILES notation for 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The canonical SMILES for 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid is NC(CCC(=O)NCC(O)CN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCP(O)O.
What is the InChIKey of 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid?
The InChIKey is JBIDJYUUAAZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N13O5P/c39-33(37(54)42-19-23-57(55)56)12-13-35(53)43-25-31(52)27-50-21-14-29(15-22-50)45-36-32-10-4-5-11-34(32)46-38(47-36)44-24-30-26-51(49-48-30)20-7-17-40-16-6-18-41-28-8-2-1-3-9-28/h4-5,10-11,26,28-29,31,33,40-41,52,55-56H,1-3,6-9,12-25,27,39H2,(H,42,54)(H,43,53)(H2,44,45,46,47).
What are the key properties of 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid?
2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid has a molecular weight of 813.99 g/mol, XLogP of 1.00, 25 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonous acid is sourced from PubChem (CID 155298144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).