sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate

C32H33N2NaO8S — CID 23689050

About sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate

sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate (PubChem CID 23689050) has the molecular formula C32H33N2NaO8S and a molecular weight of 628.68 g/mol. Its IUPAC name is sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate
• PubChem CID: 23689050
• Molecular Formula: C32H33N2NaO8S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.19
• IUPAC Name: sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate
• SMILES: CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)c1ccco1)C(Cc1ccc2ccccc2c1)C(=O)NO.[Na+]
• InChI: InChI=1S/C32H34N2O8S.Na/c1-20(2)16-26(27(32(37)34-38)18-22-9-12-23-6-3-4-7-24(23)17-22)31(36)33-28(30(35)29-8-5-15-42-29)19-21-10-13-25(14-11-21)43(39,40)41;/h3-15,17,20,26-28,38H,16,18-19H2,1-2H3,(H,33,36)(H,34,37)(H,39,40,41);/q;+1/p-1/t26-,27?,28-;/m0./s1
• InChIKey: WOGZBIVKEFWFDF-PBZYEBSDSA-M
• XLogP: 1.28
• TPSA: 165.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate?

The IUPAC name of sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate (CID 23689050) is sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate.

What is the SMILES notation for sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate?

The canonical SMILES for sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate is CC(C)C[C@H](C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)c1ccco1)C(Cc1ccc2ccccc2c1)C(=O)NO.[Na+].

What is the InChIKey of sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate?

The InChIKey is WOGZBIVKEFWFDF-PBZYEBSDSA-M. The full InChI is InChI=1S/C32H34N2O8S.Na/c1-20(2)16-26(27(32(37)34-38)18-22-9-12-23-6-3-4-7-24(23)17-22)31(36)33-28(30(35)29-8-5-15-42-29)19-21-10-13-25(14-11-21)43(39,40)41;/h3-15,17,20,26-28,38H,16,18-19H2,1-2H3,(H,33,36)(H,34,37)(H,39,40,41);/q;+1/p-1/t26-,27?,28-;/m0./s1.

What are the key properties of sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate?

sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate has a molecular weight of 628.68 g/mol, XLogP of 1.28, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(2S)-3-(furan-2-yl)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-oxopropyl]benzenesulfonate is sourced from PubChem (CID 23689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).