(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid

C22H32BrN3O6 — CID 174913092

About (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 174913092) has the molecular formula C22H32BrN3O6 and a molecular weight of 514.42 g/mol. Its IUPAC name is (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 174913092
• Molecular Formula: C22H32BrN3O6
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.15
• IUPAC Name: (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CBr)cc1
• InChI: InChI=1S/C22H32BrN3O6/c1-13(2)18(26-21(31)32-22(3,4)5)20(30)25-16(10-11-17(27)28)19(29)24-15-8-6-14(12-23)7-9-15/h6-9,13,16,18H,10-12H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)/t16-,18-/m0/s1
• InChIKey: SQYHKMKUKYRBAW-WMZOPIPTSA-N
• XLogP: 3.42
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid (CID 174913092) is (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CBr)cc1.

What is the InChIKey of (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is SQYHKMKUKYRBAW-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H32BrN3O6/c1-13(2)18(26-21(31)32-22(3,4)5)20(30)25-16(10-11-17(27)28)19(29)24-15-8-6-14(12-23)7-9-15/h6-9,13,16,18H,10-12H2,1-5H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)/t16-,18-/m0/s1.

What are the key properties of (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 514.42 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174913092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).