(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid

C24H23N3O4 — CID 68702256

IUPAC(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H23N3O4/c28-22(29)11-10-21(24(31)26-16-17-4-2-1-3-5-17)27-23(30)20-8-6-18(7-9-20)19-12-14-25-15-13-19/h1-9,12-15,21H,10-11,16H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyIEEVTONLHWTICW-NRFANRHFSA-N
MW417.47 g/mol
LogP3.03
Rot. Bonds9

About (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid

(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid (PubChem CID 68702256) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
PubChem CID68702256
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H23N3O4/c28-22(29)11-10-21(24(31)26-16-17-4-2-1-3-5-17)27-23(30)20-8-6-18(7-9-20)19-12-14-25-15-13-19/h1-9,12-15,21H,10-11,16H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyIEEVTONLHWTICW-NRFANRHFSA-N
XLogP3.03
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid with MolForge

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Related Compounds

(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68704367
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
N-[(2S)-1-oxo-3-phenyl-1-(pyridin-4-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 42534610
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid (CID 68702256) is (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid?
The InChIKey is IEEVTONLHWTICW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-22(29)11-10-21(24(31)26-16-17-4-2-1-3-5-17)27-23(30)20-8-6-18(7-9-20)19-12-14-25-15-13-19/h1-9,12-15,21H,10-11,16H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid?
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 68702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).