N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide

C16H24BrN3O2 — CID 119763919

IUPACN-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
SMILESCC(C)C[C@H](N)C(=O)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H24BrN3O2/c1-11(2)9-14(18)16(22)20-8-4-7-19-15(21)12-5-3-6-13(17)10-12/h3,5-6,10-11,14H,4,7-9,18H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyBTVZFMXBIGYIKL-AWEZNQCLSA-N
MW370.29 g/mol
LogP2.06
Rot. Bonds8

About N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide

N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide (PubChem CID 119763919) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
PubChem CID119763919
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
SMILESCC(C)C[C@H](N)C(=O)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C16H24BrN3O2/c1-11(2)9-14(18)16(22)20-8-4-7-19-15(21)12-5-3-6-13(17)10-12/h3,5-6,10-11,14H,4,7-9,18H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyBTVZFMXBIGYIKL-AWEZNQCLSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-aminopentanoylamino)propyl]-3-bromobenzamide;hydrochloride
CID 119312108
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(5-chloro-4-methylpentyl)benzamide
CID 106157091
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-3-bromobenzamide
CID 120791326
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide?
The IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide (CID 119763919) is N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide.
What is the SMILES notation for N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide?
The canonical SMILES for N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide is CC(C)C[C@H](N)C(=O)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide?
The InChIKey is BTVZFMXBIGYIKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-11(2)9-14(18)16(22)20-8-4-7-19-15(21)12-5-3-6-13(17)10-12/h3,5-6,10-11,14H,4,7-9,18H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide?
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide has a molecular weight of 370.29 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide is sourced from PubChem (CID 119763919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).