(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

C41H57F3N12O2 — CID 118965308

IUPAC(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H57F3N12O2/c42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31/h4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52)/t35-/m0/s1
InChIKeyPXHWGWHGINQONQ-DHUJRADRSA-N
MW806.98 g/mol
LogP4.97
Rot. Bonds20

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (PubChem CID 118965308) has the molecular formula C41H57F3N12O2 and a molecular weight of 806.98 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
PubChem CID118965308
Molecular FormulaC41H57F3N12O2
Molecular Weight806.98 g/mol
Exact Mass806.47
IUPAC Name(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
SMILESN[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H57F3N12O2/c42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31/h4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52)/t35-/m0/s1
InChIKeyPXHWGWHGINQONQ-DHUJRADRSA-N
XLogP4.97
TPSA180.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 54.97
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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide (CID 118965308) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
The InChIKey is PXHWGWHGINQONQ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H57F3N12O2/c42-41(43,44)30-14-12-29(13-15-30)26-48-39(58)35(45)16-17-37(57)55-24-18-32(19-25-55)50-38-34-10-4-5-11-36(34)51-40(52-38)49-27-33-28-56(54-53-33)23-7-21-46-20-6-22-47-31-8-2-1-3-9-31/h4-5,10-15,28,31-32,35,46-47H,1-3,6-9,16-27,45H2,(H,48,58)(H2,49,50,51,52)/t35-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide?
(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide has a molecular weight of 806.98 g/mol, XLogP of 4.97, 20 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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 118965308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).