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

C24H26F3N5O2 — CID 11590974

IUPAC(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)17-9-7-15(8-10-17)12-21(32-22(33)19(29)5-3-11-28)23(34)31-18-13-16-4-1-2-6-20(16)30-14-18/h1-2,4,6-10,13-14,19,21H,3,5,11-12,28-29H2,(H,31,34)(H,32,33)/t19-,21+/m0/s1
InChIKeyHFJPPRAHALUOND-PZJWPPBQSA-N
MW473.50 g/mol
LogP2.99
Rot. Bonds9

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

(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (PubChem CID 11590974) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
PubChem CID11590974
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H26F3N5O2/c25-24(26,27)17-9-7-15(8-10-17)12-21(32-22(33)19(29)5-3-11-28)23(34)31-18-13-16-4-1-2-6-20(16)30-14-18/h1-2,4,6-10,13-14,19,21H,3,5,11-12,28-29H2,(H,31,34)(H,32,33)/t19-,21+/m0/s1
InChIKeyHFJPPRAHALUOND-PZJWPPBQSA-N
XLogP2.99
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.99
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)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (CID 11590974) is (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is NCCC[C@H](N)C(=O)N[C@H](Cc1ccc(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)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The InChIKey is HFJPPRAHALUOND-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c25-24(26,27)17-9-7-15(8-10-17)12-21(32-22(33)19(29)5-3-11-28)23(34)31-18-13-16-4-1-2-6-20(16)30-14-18/h1-2,4,6-10,13-14,19,21H,3,5,11-12,28-29H2,(H,31,34)(H,32,33)/t19-,21+/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide has a molecular weight of 473.50 g/mol, XLogP of 2.99, 9 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)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 11590974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).