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

C24H28FN5O2 — CID 66963186

IUPAC(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@@H](CCc1ccc(F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H28FN5O2/c25-18-10-7-16(8-11-18)9-12-22(30-23(31)20(27)5-3-13-26)24(32)29-19-14-17-4-1-2-6-21(17)28-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,26-27H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKeyKOKPPILPKMSXAC-UNMCSNQZSA-N
MW437.52 g/mol
LogP2.50
Rot. Bonds10

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

(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide (PubChem CID 66963186) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
PubChem CID66963186
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
SMILESNCCC[C@H](N)C(=O)N[C@@H](CCc1ccc(F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C24H28FN5O2/c25-18-10-7-16(8-11-18)9-12-22(30-23(31)20(27)5-3-13-26)24(32)29-19-14-17-4-1-2-6-21(17)28-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,26-27H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1
InChIKeyKOKPPILPKMSXAC-UNMCSNQZSA-N
XLogP2.50
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium
CID 25130723
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
bis[2-(aminomethylideneamino)ethyl]-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentyl]-methylazanium
CID 25129343
CID 70890633
CID 70890633
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(carboxymethyl)azanium
CID 88564738

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide (CID 66963186) is (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide is NCCC[C@H](N)C(=O)N[C@@H](CCc1ccc(F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?
The InChIKey is KOKPPILPKMSXAC-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-18-10-7-16(8-11-18)9-12-22(30-23(31)20(27)5-3-13-26)24(32)29-19-14-17-4-1-2-6-21(17)28-15-19/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,26-27H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide has a molecular weight of 437.52 g/mol, XLogP of 2.50, 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-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide is sourced from PubChem (CID 66963186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).