N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide

C24H20BrN3O2 — CID 127051343

IUPACN-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-8-4-5-17(15-21)16-22(24(30)27-14-13-26)28-23(29)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22H,14,16H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyLJZGCVPFHDAQAO-QFIPXVFZSA-N
MW462.35 g/mol
LogP4.10
Rot. Bonds7

About N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 127051343) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID127051343
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESN#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O2/c25-21-8-4-5-17(15-21)16-22(24(30)27-14-13-26)28-23(29)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22H,14,16H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyLJZGCVPFHDAQAO-QFIPXVFZSA-N
XLogP4.10
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide (CID 127051343) is N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide is N#CCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is LJZGCVPFHDAQAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c25-21-8-4-5-17(15-21)16-22(24(30)27-14-13-26)28-23(29)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-12,15,22H,14,16H2,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 462.35 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 127051343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).