(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C28H33BrN4O5 — CID 70222259

About (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 70222259) has the molecular formula C28H33BrN4O5 and a molecular weight of 585.50 g/mol. Its IUPAC name is (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 70222259
• Molecular Formula: C28H33BrN4O5
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.16
• IUPAC Name: (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(Br)CCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H33BrN4O5/c1-17(2)15-22(26(36)32-23(25(35)30-3)16-18-9-5-4-6-10-18)31-24(34)21(29)13-14-33-27(37)19-11-7-8-12-20(19)28(33)38/h4-12,17,21-23H,13-16H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)/t21?,22-,23-/m0/s1
• InChIKey: BMLWHLIKDQMDCN-KXNJDZORSA-N
• XLogP: 2.44
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 70222259) is (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(Br)CCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is BMLWHLIKDQMDCN-KXNJDZORSA-N. The full InChI is InChI=1S/C28H33BrN4O5/c1-17(2)15-22(26(36)32-23(25(35)30-3)16-18-9-5-4-6-10-18)31-24(34)21(29)13-14-33-27(37)19-11-7-8-12-20(19)28(33)38/h4-12,17,21-23H,13-16H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)/t21?,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?

(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 585.50 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 70222259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).