(2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron

C36H41N5O9S — CID 172930853

About (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron

(2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron (PubChem CID 172930853) has the molecular formula C36H41N5O9S and a molecular weight of 719.82 g/mol. Its IUPAC name is (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron.

Molecular Properties

• Compound Name: (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron
• PubChem CID: 172930853
• Molecular Formula: C36H41N5O9S
• Molecular Weight: 719.82 g/mol
• Exact Mass: 719.26
• IUPAC Name: (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron
• SMILES: C=CCc1c(OCCCCC(C)(C)C(=O)N[C@@H](NC(=O)c2ccc(N/N=C/c3ccccc3SOO[O-])nc2)C(=O)O)ccc2c1CCCC2=O.[H+]
• InChI: InChI=1S/C36H41N5O9S/c1-4-10-27-25-12-9-13-28(42)26(25)16-17-29(27)48-20-8-7-19-36(2,3)35(46)40-32(34(44)45)39-33(43)24-15-18-31(37-21-24)41-38-22-23-11-5-6-14-30(23)51-50-49-47/h4-6,11,14-18,21-22,32,47H,1,7-10,12-13,19-20H2,2-3H3,(H,37,41)(H,39,43)(H,40,46)(H,44,45)/b38-22+/t32-/m1/s1
• InChIKey: WDQXYKYCTJMGFI-ALMCDOEPSA-N
• XLogP: 4.65
• TPSA: 200.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron?

The IUPAC name of (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron (CID 172930853) is (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron.

What is the SMILES notation for (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron?

The canonical SMILES for (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron is C=CCc1c(OCCCCC(C)(C)C(=O)N[C@@H](NC(=O)c2ccc(N/N=C/c3ccccc3SOO[O-])nc2)C(=O)O)ccc2c1CCCC2=O.[H+].

What is the InChIKey of (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron?

The InChIKey is WDQXYKYCTJMGFI-ALMCDOEPSA-N. The full InChI is InChI=1S/C36H41N5O9S/c1-4-10-27-25-12-9-13-28(42)26(25)16-17-29(27)48-20-8-7-19-36(2,3)35(46)40-32(34(44)45)39-33(43)24-15-18-31(37-21-24)41-38-22-23-11-5-6-14-30(23)51-50-49-47/h4-6,11,14-18,21-22,32,47H,1,7-10,12-13,19-20H2,2-3H3,(H,37,41)(H,39,43)(H,40,46)(H,44,45)/b38-22+/t32-/m1/s1.

What are the key properties of (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron?

(2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron has a molecular weight of 719.82 g/mol, XLogP of 4.65, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,2-dimethyl-6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexanoyl]amino]-2-[[6-[(2E)-2-[(2-oxidoperoxysulfanylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]acetic acid;hydron is sourced from PubChem (CID 172930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).