[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid

C27H32N4O9S — CID 58582917

About [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid

[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid (PubChem CID 58582917) has the molecular formula C27H32N4O9S and a molecular weight of 588.64 g/mol. Its IUPAC name is [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid.

Molecular Properties

• Compound Name: [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
• PubChem CID: 58582917
• Molecular Formula: C27H32N4O9S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.19
• IUPAC Name: [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCS(=O)(=O)O)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO
• InChI: InChI=1S/C27H32N4O9S/c1-16(2)12-20(21(24(33)30-37)14-31-26(35)18-10-6-7-11-19(18)27(31)36)23(32)29-22(13-17-8-4-3-5-9-17)25(34)28-15-41(38,39)40/h3-11,16,20-22,37H,12-15H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)(H,38,39,40)/t20-,21?,22+/m1/s1
• InChIKey: MHJRRLIIPJUYKO-QFMSAKRMSA-N
• XLogP: 0.76
• TPSA: 199.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid?

The IUPAC name of [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid (CID 58582917) is [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid.

What is the SMILES notation for [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid?

The canonical SMILES for [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCS(=O)(=O)O)C(CN1C(=O)c2ccccc2C1=O)C(=O)NO.

What is the InChIKey of [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid?

The InChIKey is MHJRRLIIPJUYKO-QFMSAKRMSA-N. The full InChI is InChI=1S/C27H32N4O9S/c1-16(2)12-20(21(24(33)30-37)14-31-26(35)18-10-6-7-11-19(18)27(31)36)23(32)29-22(13-17-8-4-3-5-9-17)25(34)28-15-41(38,39)40/h3-11,16,20-22,37H,12-15H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)(H,38,39,40)/t20-,21?,22+/m1/s1.

What are the key properties of [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid?

[[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid has a molecular weight of 588.64 g/mol, XLogP of 0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methanesulfonic acid is sourced from PubChem (CID 58582917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).