(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide

C29H34N4O7S — CID 122682970

About (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide (PubChem CID 122682970) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
• PubChem CID: 122682970
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
• SMILES: C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H34N4O7S/c1-18-27(34)28(35)26(40-29(18)36)17-31-41(37,38)24(16-30)15-22-7-8-25(32(22)2)21-4-3-20-14-23(6-5-19(20)13-21)33-9-11-39-12-10-33/h3-8,13-15,18,26-29,31,34-36H,9-12,17H2,1-2H3/b24-15+/t18-,26-,27-,28-,29?/m1/s1
• InChIKey: RMGDUPZUUZJPKS-PPLOQDRESA-N
• XLogP: 1.54
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The IUPAC name of (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide (CID 122682970) is (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide.

What is the SMILES notation for (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The canonical SMILES for (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide is C[C@H]1C(O)O[C@H](CNS(=O)(=O)/C(C#N)=C/c2ccc(-c3ccc4cc(N5CCOCC5)ccc4c3)n2C)[C@@H](O)[C@@H]1O.

What is the InChIKey of (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

The InChIKey is RMGDUPZUUZJPKS-PPLOQDRESA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-18-27(34)28(35)26(40-29(18)36)17-31-41(37,38)24(16-30)15-22-7-8-25(32(22)2)21-4-3-20-14-23(6-5-19(20)13-21)33-9-11-39-12-10-33/h3-8,13-15,18,26-29,31,34-36H,9-12,17H2,1-2H3/b24-15+/t18-,26-,27-,28-,29?/m1/s1.

What are the key properties of (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide?

(E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 582.68 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-2-[1-methyl-5-(6-morpholin-4-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 122682970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).