ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate

C44H64N12O4 — CID 118965291

IUPACethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C44H64N12O4/c1-2-60-41(58)32-55(30-33-13-5-3-6-14-33)43(59)38(45)19-20-40(57)54-27-21-35(22-28-54)49-42-37-17-9-10-18-39(37)50-44(51-42)48-29-36-31-56(53-52-36)26-12-24-46-23-11-25-47-34-15-7-4-8-16-34/h3,5-6,9-10,13-14,17-18,31,34-35,38,46-47H,2,4,7-8,11-12,15-16,19-30,32,45H2,1H3,(H2,48,49,50,51)/t38-/m0/s1
InChIKeyGOOOXFBFEDTUCG-LHEWISCISA-N
MW825.08 g/mol
LogP4.23
Rot. Bonds23

About ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate

ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate (PubChem CID 118965291) has the molecular formula C44H64N12O4 and a molecular weight of 825.08 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate
PubChem CID118965291
Molecular FormulaC44H64N12O4
Molecular Weight825.08 g/mol
Exact Mass824.52
IUPAC Nameethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
InChIInChI=1S/C44H64N12O4/c1-2-60-41(58)32-55(30-33-13-5-3-6-14-33)43(59)38(45)19-20-40(57)54-27-21-35(22-28-54)49-42-37-17-9-10-18-39(37)50-44(51-42)48-29-36-31-56(53-52-36)26-12-24-46-23-11-25-47-34-15-7-4-8-16-34/h3,5-6,9-10,13-14,17-18,31,34-35,38,46-47H,2,4,7-8,11-12,15-16,19-30,32,45H2,1H3,(H2,48,49,50,51)/t38-/m0/s1
InChIKeyGOOOXFBFEDTUCG-LHEWISCISA-N
XLogP4.23
TPSA197.55 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.08
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate (CID 118965291) is ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](N)CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate?
The InChIKey is GOOOXFBFEDTUCG-LHEWISCISA-N. The full InChI is InChI=1S/C44H64N12O4/c1-2-60-41(58)32-55(30-33-13-5-3-6-14-33)43(59)38(45)19-20-40(57)54-27-21-35(22-28-54)49-42-37-17-9-10-18-39(37)50-44(51-42)48-29-36-31-56(53-52-36)26-12-24-46-23-11-25-47-34-15-7-4-8-16-34/h3,5-6,9-10,13-14,17-18,31,34-35,38,46-47H,2,4,7-8,11-12,15-16,19-30,32,45H2,1H3,(H2,48,49,50,51)/t38-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate?
ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate has a molecular weight of 825.08 g/mol, XLogP of 4.23, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoyl]-benzylamino]acetate is sourced from PubChem (CID 118965291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).