N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide

C19H19BrN2O3 — CID 88910399

IUPACN-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
SMILESO=CCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19BrN2O3/c20-16-10-8-15(9-11-16)18(24)22-17(7-4-12-23)19(25)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-12,17H,4,7,13H2,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyMUDPVYIDNIDBJC-KRWDZBQOSA-N
MW403.28 g/mol
LogP2.84
Rot. Bonds8

About N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide

N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide (PubChem CID 88910399) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
PubChem CID88910399
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC NameN-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
SMILESO=CCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19BrN2O3/c20-16-10-8-15(9-11-16)18(24)22-17(7-4-12-23)19(25)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-12,17H,4,7,13H2,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyMUDPVYIDNIDBJC-KRWDZBQOSA-N
XLogP2.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
CID 85148519
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
N-[(2S)-1-(benzylamino)-3-bis(phenylmethoxy)phosphinothioyloxy-1-oxopropan-2-yl]benzamide
CID 10393330
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 89069294
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68704367
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
N-[1-[(4-fluorophenyl)methylamino]-6-hydroxy-1-oxohexan-2-yl]benzamide
CID 123995767
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide (CID 88910399) is N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide is O=CCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide?
The InChIKey is MUDPVYIDNIDBJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c20-16-10-8-15(9-11-16)18(24)22-17(7-4-12-23)19(25)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-12,17H,4,7,13H2,(H,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide?
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide has a molecular weight of 403.28 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide is sourced from PubChem (CID 88910399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).