3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid

C21H26BrN3O6 — CID 54263877

IUPAC3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)CBr)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26BrN3O6/c1-13(19(29)24-16(11-18(27)28)17(26)12-22)25-10-6-5-9-15(21(25)31)23-20(30)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,23,30)(H,24,29)(H,27,28)/t13?,15-,16?/m0/s1
InChIKeyRFKBGFSLMVIQGN-SIWZUTFBSA-N
MW496.36 g/mol
LogP1.11
Rot. Bonds9

About 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid

3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid (PubChem CID 54263877) has the molecular formula C21H26BrN3O6 and a molecular weight of 496.36 g/mol. Its IUPAC name is 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid
PubChem CID54263877
Molecular FormulaC21H26BrN3O6
Molecular Weight496.36 g/mol
Exact Mass495.10
IUPAC Name3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid
SMILESCC(C(=O)NC(CC(=O)O)C(=O)CBr)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C21H26BrN3O6/c1-13(19(29)24-16(11-18(27)28)17(26)12-22)25-10-6-5-9-15(21(25)31)23-20(30)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,23,30)(H,24,29)(H,27,28)/t13?,15-,16?/m0/s1
InChIKeyRFKBGFSLMVIQGN-SIWZUTFBSA-N
XLogP1.11
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid?
The IUPAC name of 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid (CID 54263877) is 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid is CC(C(=O)NC(CC(=O)O)C(=O)CBr)N1CCCC[C@H](NC(=O)c2ccccc2)C1=O.
What is the InChIKey of 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid?
The InChIKey is RFKBGFSLMVIQGN-SIWZUTFBSA-N. The full InChI is InChI=1S/C21H26BrN3O6/c1-13(19(29)24-16(11-18(27)28)17(26)12-22)25-10-6-5-9-15(21(25)31)23-20(30)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,23,30)(H,24,29)(H,27,28)/t13?,15-,16?/m0/s1.
What are the key properties of 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid?
3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid has a molecular weight of 496.36 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-benzamido-2-oxoazepan-1-yl]propanoylamino]-5-bromo-4-oxopentanoic acid is sourced from PubChem (CID 54263877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).