N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane

C28H30N4O4S2 — CID 157087094

About N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane

N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane (PubChem CID 157087094) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane
• PubChem CID: 157087094
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane
• SMILES: C[C@@](O)(c1ccc(CN)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO.S.S
• InChI: InChI=1S/C28H26N4O4.2H2S/c1-28(35,23-14-8-21(18-29)9-15-23)25(27(34)32-36)31-26(33)22-12-6-19(7-13-22)4-2-3-5-20-10-16-24(30)17-11-20;;/h6-17,25,35-36H,18,29-30H2,1H3,(H,31,33)(H,32,34);2*1H2/t25-,28-;;/m1../s1
• InChIKey: AEFGVXWYLUGYOY-OHYPFUGOSA-N
• XLogP: 1.87
• TPSA: 150.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane?

The IUPAC name of N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane (CID 157087094) is N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane.

What is the SMILES notation for N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane?

The canonical SMILES for N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane is C[C@@](O)(c1ccc(CN)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO.S.S.

What is the InChIKey of N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane?

The InChIKey is AEFGVXWYLUGYOY-OHYPFUGOSA-N. The full InChI is InChI=1S/C28H26N4O4.2H2S/c1-28(35,23-14-8-21(18-29)9-15-23)25(27(34)32-36)31-26(33)22-12-6-19(7-13-22)4-2-3-5-20-10-16-24(30)17-11-20;;/h6-17,25,35-36H,18,29-30H2,1H3,(H,31,33)(H,32,34);2*1H2/t25-,28-;;/m1../s1.

What are the key properties of N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane?

N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane has a molecular weight of 550.71 g/mol, XLogP of 1.87, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-[4-(aminomethyl)phenyl]-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide;sulfane is sourced from PubChem (CID 157087094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).