benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid

C25H24F3N5O4 — CID 66768356

IUPACbenzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid
SMILESCC#C[C@H](O)[C@H](CN(Cc1ccccc1)C(=O)O)NC(=O)CNc1ncnc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H24F3N5O4/c1-2-6-21(34)20(14-33(24(36)37)13-16-7-4-3-5-8-16)32-22(35)12-29-23-18-11-17(25(26,27)28)9-10-19(18)30-15-31-23/h3-5,7-11,15,20-21,34H,12-14H2,1H3,(H,32,35)(H,36,37)(H,29,30,31)/t20-,21-/m0/s1
InChIKeyORVKHHPIWTXSGL-SFTDATJTSA-N
MW515.49 g/mol
LogP3.11
Rot. Bonds9

About benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid

benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid (PubChem CID 66768356) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid
PubChem CID66768356
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Namebenzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid
SMILESCC#C[C@H](O)[C@H](CN(Cc1ccccc1)C(=O)O)NC(=O)CNc1ncnc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H24F3N5O4/c1-2-6-21(34)20(14-33(24(36)37)13-16-7-4-3-5-8-16)32-22(35)12-29-23-18-11-17(25(26,27)28)9-10-19(18)30-15-31-23/h3-5,7-11,15,20-21,34H,12-14H2,1H3,(H,32,35)(H,36,37)(H,29,30,31)/t20-,21-/m0/s1
InChIKeyORVKHHPIWTXSGL-SFTDATJTSA-N
XLogP3.11
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid?
The IUPAC name of benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid (CID 66768356) is benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid.
What is the SMILES notation for benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid?
The canonical SMILES for benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid is CC#C[C@H](O)[C@H](CN(Cc1ccccc1)C(=O)O)NC(=O)CNc1ncnc2ccc(C(F)(F)F)cc12.
What is the InChIKey of benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid?
The InChIKey is ORVKHHPIWTXSGL-SFTDATJTSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-2-6-21(34)20(14-33(24(36)37)13-16-7-4-3-5-8-16)32-22(35)12-29-23-18-11-17(25(26,27)28)9-10-19(18)30-15-31-23/h3-5,7-11,15,20-21,34H,12-14H2,1H3,(H,32,35)(H,36,37)(H,29,30,31)/t20-,21-/m0/s1.
What are the key properties of benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid?
benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid has a molecular weight of 515.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S,3S)-3-hydroxy-2-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]hex-4-ynyl]carbamic acid is sourced from PubChem (CID 66768356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).