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

C34H53N11O3 — CID 118965314

IUPAC(2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C34H53N11O3/c35-29(33(47)48)12-13-31(46)44-22-15-26(16-23-44)39-32-28-10-4-5-11-30(28)40-34(41-32)38-20-14-27-24-45(43-42-27)21-7-18-36-17-6-19-37-25-8-2-1-3-9-25/h4-5,10-11,24-26,29,36-37H,1-3,6-9,12-23,35H2,(H,47,48)(H2,38,39,40,41)/t29-/m0/s1
InChIKeyRFYACAZCXHUQBX-LJAQVGFWSA-N
MW663.87 g/mol
LogP2.76
Rot. Bonds19

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

(2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965314) has the molecular formula C34H53N11O3 and a molecular weight of 663.87 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID118965314
Molecular FormulaC34H53N11O3
Molecular Weight663.87 g/mol
Exact Mass663.43
IUPAC Name(2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
InChIInChI=1S/C34H53N11O3/c35-29(33(47)48)12-13-31(46)44-22-15-26(16-23-44)39-32-28-10-4-5-11-30(28)40-34(41-32)38-20-14-27-24-45(43-42-27)21-7-18-36-17-6-19-37-25-8-2-1-3-9-25/h4-5,10-11,24-26,29,36-37H,1-3,6-9,12-23,35H2,(H,47,48)(H2,38,39,40,41)/t29-/m0/s1
InChIKeyRFYACAZCXHUQBX-LJAQVGFWSA-N
XLogP2.76
TPSA188.24 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 118965314) is (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCC(Nc2nc(NCCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is RFYACAZCXHUQBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H53N11O3/c35-29(33(47)48)12-13-31(46)44-22-15-26(16-23-44)39-32-28-10-4-5-11-30(28)40-34(41-32)38-20-14-27-24-45(43-42-27)21-7-18-36-17-6-19-37-25-8-2-1-3-9-25/h4-5,10-11,24-26,29,36-37H,1-3,6-9,12-23,35H2,(H,47,48)(H2,38,39,40,41)/t29-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 663.87 g/mol, XLogP of 2.76, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[[2-[2-[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).