(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide

C22H22BrN3O3 — CID 56625863

IUPAC(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
SMILESO=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C22H22BrN3O3/c23-20-14-18(29-26-20)15-24-22(28)19(13-17-9-5-2-6-10-17)25-21(27)12-11-16-7-3-1-4-8-16/h1-12,14,18-19,26H,13,15H2,(H,24,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyJJBLNLSASBRNCY-GGYWPGCISA-N
MW456.34 g/mol
LogP2.68
Rot. Bonds8

About (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide

(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide (PubChem CID 56625863) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
PubChem CID56625863
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
SMILESO=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C22H22BrN3O3/c23-20-14-18(29-26-20)15-24-22(28)19(13-17-9-5-2-6-10-17)25-21(27)12-11-16-7-3-1-4-8-16/h1-12,14,18-19,26H,13,15H2,(H,24,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyJJBLNLSASBRNCY-GGYWPGCISA-N
XLogP2.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14699278
(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14770704
N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 18638220
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CID 19761660
2-acetamido-N-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
CID 44608976

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The IUPAC name of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide (CID 56625863) is (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The canonical SMILES for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide is O=C(C=Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
The InChIKey is JJBLNLSASBRNCY-GGYWPGCISA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-20-14-18(29-26-20)15-24-22(28)19(13-17-9-5-2-6-10-17)25-21(27)12-11-16-7-3-1-4-8-16/h1-12,14,18-19,26H,13,15H2,(H,24,28)(H,25,27)/t18?,19-/m0/s1.
What are the key properties of (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide?
(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide has a molecular weight of 456.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide is sourced from PubChem (CID 56625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).