(E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide

C30H35N5O5S — CID 146519632

About (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide

(E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide (PubChem CID 146519632) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
• PubChem CID: 146519632
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
• SMILES: Cn1c(/C=C(\C#N)C(=O)NC[C@H]2OSC[C@@H](O)[C@@H]2O)ccc1-c1ccc2cc(NCCN3CCOCC3)ccc2c1
• InChI: InChI=1S/C30H35N5O5S/c1-34-25(16-23(17-31)30(38)33-18-28-29(37)27(36)19-41-40-28)6-7-26(34)22-3-2-21-15-24(5-4-20(21)14-22)32-8-9-35-10-12-39-13-11-35/h2-7,14-16,27-29,32,36-37H,8-13,18-19H2,1H3,(H,33,38)/b23-16+/t27-,28-,29+/m1/s1
• InChIKey: SQUASHDOUUPUJZ-SSLDCSFSSA-N
• XLogP: 2.38
• TPSA: 132.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide (CID 146519632) is (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide.

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

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

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

The InChIKey is SQUASHDOUUPUJZ-SSLDCSFSSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-34-25(16-23(17-31)30(38)33-18-28-29(37)27(36)19-41-40-28)6-7-26(34)22-3-2-21-15-24(5-4-20(21)14-22)32-8-9-35-10-12-39-13-11-35/h2-7,14-16,27-29,32,36-37H,8-13,18-19H2,1H3,(H,33,38)/b23-16+/t27-,28-,29+/m1/s1.

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

(E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 577.71 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[[(4S,5S,6R)-4,5-dihydroxyoxathian-6-yl]methyl]-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 146519632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).