(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

C25H28F3N5O2 — CID 11569354

IUPAC(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34)/t20-,22+/m0/s1
InChIKeyVVCRGUKPTGLEPQ-RBBKRZOGSA-N
MW487.53 g/mol
LogP3.38
Rot. Bonds10

About (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (PubChem CID 11569354) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
PubChem CID11569354
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34)/t20-,22+/m0/s1
InChIKeyVVCRGUKPTGLEPQ-RBBKRZOGSA-N
XLogP3.38
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (CID 11569354) is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is NCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The InChIKey is VVCRGUKPTGLEPQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34)/t20-,22+/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide has a molecular weight of 487.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is sourced from PubChem (CID 11569354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).