(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide

C31H39N5O6S — CID 166874340

About (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide

(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide (PubChem CID 166874340) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide.

Molecular Properties

• Compound Name: (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide
• PubChem CID: 166874340
• Molecular Formula: C31H39N5O6S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.26
• IUPAC Name: (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide
• SMILES: Cn1c(/C=C(\C#N)S(=O)NC[C@H]2OC(CO)C[C@@H](O)[C@@H]2O)ccc1-c1ccc2cc(NCCN3CCOCC3)ccc2c1
• InChI: InChI=1S/C31H39N5O6S/c1-35-25(16-27(18-32)43(40)34-19-30-31(39)29(38)17-26(20-37)42-30)6-7-28(35)23-3-2-22-15-24(5-4-21(22)14-23)33-8-9-36-10-12-41-13-11-36/h2-7,14-16,26,29-31,33-34,37-39H,8-13,17,19-20H2,1H3/b27-16+/t26?,29-,30-,31+,43?/m1/s1
• InChIKey: KFFFGDZRKNEJHM-PPGSSGGESA-N
• XLogP: 1.58
• TPSA: 152.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
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-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide?

The IUPAC name of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide (CID 166874340) is (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide.

What is the SMILES notation for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide?

The canonical SMILES for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide is Cn1c(/C=C(\C#N)S(=O)NC[C@H]2OC(CO)C[C@@H](O)[C@@H]2O)ccc1-c1ccc2cc(NCCN3CCOCC3)ccc2c1.

What is the InChIKey of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide?

The InChIKey is KFFFGDZRKNEJHM-PPGSSGGESA-N. The full InChI is InChI=1S/C31H39N5O6S/c1-35-25(16-27(18-32)43(40)34-19-30-31(39)29(38)17-26(20-37)42-30)6-7-28(35)23-3-2-22-15-24(5-4-21(22)14-23)33-8-9-36-10-12-41-13-11-36/h2-7,14-16,26,29-31,33-34,37-39H,8-13,17,19-20H2,1H3/b27-16+/t26?,29-,30-,31+,43?/m1/s1.

What are the key properties of (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide?

(E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide has a molecular weight of 609.75 g/mol, XLogP of 1.58, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyano-N-[[(2R,3S,4R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-2-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]ethenesulfinamide is sourced from PubChem (CID 166874340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).