(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

C26H29F3N4O2 — CID 123563725

IUPAC(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESCc1ccc2ncc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCCN)cc2c1
InChIInChI=1S/C26H29F3N4O2/c1-16-4-9-22-19(11-16)12-18(15-32-22)14-24(34)23(33-25(35)21(31)3-2-10-30)13-17-5-7-20(8-6-17)26(27,28)29/h4-9,11-12,15,21,23H,2-3,10,13-14,30-31H2,1H3,(H,33,35)/t21-,23+/m0/s1
InChIKeyBJROLQRIHJLCBV-JTHBVZDNSA-N
MW486.54 g/mol
LogP3.47
Rot. Bonds10

About (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (PubChem CID 123563725) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
PubChem CID123563725
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide
SMILESCc1ccc2ncc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCCN)cc2c1
InChIInChI=1S/C26H29F3N4O2/c1-16-4-9-22-19(11-16)12-18(15-32-22)14-24(34)23(33-25(35)21(31)3-2-10-30)13-17-5-7-20(8-6-17)26(27,28)29/h4-9,11-12,15,21,23H,2-3,10,13-14,30-31H2,1H3,(H,33,35)/t21-,23+/m0/s1
InChIKeyBJROLQRIHJLCBV-JTHBVZDNSA-N
XLogP3.47
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide (CID 123563725) is (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is Cc1ccc2ncc(CC(=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)NC(=O)[C@@H](N)CCCN)cc2c1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
The InChIKey is BJROLQRIHJLCBV-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-16-4-9-22-19(11-16)12-18(15-32-22)14-24(34)23(33-25(35)21(31)3-2-10-30)13-17-5-7-20(8-6-17)26(27,28)29/h4-9,11-12,15,21,23H,2-3,10,13-14,30-31H2,1H3,(H,33,35)/t21-,23+/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide has a molecular weight of 486.54 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2R)-4-(6-methylquinolin-3-yl)-3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide is sourced from PubChem (CID 123563725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).