3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid

C25H32N2O8S — CID 163851260

About 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid

3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 163851260) has the molecular formula C25H32N2O8S and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 163851260
• Molecular Formula: C25H32N2O8S
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: C=CN(C=C)C(=O)[C@H]([C@H](C)OO)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(O)O)sc1C(=O)O
• InChI: InChI=1S/C25H32N2O8S/c1-6-26(7-2)23(29)20(16(4)35-34)27(22(28)17-10-8-15(3)9-11-17)19-14-18(12-13-25(5,32)33)36-21(19)24(30)31/h6-7,14-17,20,32-34H,1-2,8-11H2,3-5H3,(H,30,31)/t15?,16-,17?,20-/m0/s1
• InChIKey: OUOGUBXAPGOUAH-UGZUTAHUSA-N
• XLogP: 3.02
• TPSA: 147.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid (CID 163851260) is 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid is C=CN(C=C)C(=O)[C@H]([C@H](C)OO)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(O)O)sc1C(=O)O.

What is the InChIKey of 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is OUOGUBXAPGOUAH-UGZUTAHUSA-N. The full InChI is InChI=1S/C25H32N2O8S/c1-6-26(7-2)23(29)20(16(4)35-34)27(22(28)17-10-8-15(3)9-11-17)19-14-18(12-13-25(5,32)33)36-21(19)24(30)31/h6-7,14-17,20,32-34H,1-2,8-11H2,3-5H3,(H,30,31)/t15?,16-,17?,20-/m0/s1.

What are the key properties of 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid?

3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 520.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-1-[bis(ethenyl)amino]-3-hydroperoxy-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dihydroxybut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 163851260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).