5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide

C34H48N4O5 — CID 166958107

About 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide

5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide (PubChem CID 166958107) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide
• PubChem CID: 166958107
• Molecular Formula: C34H48N4O5
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.36
• IUPAC Name: 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide
• SMILES: CCN(c1cc(-c2ccc(CNC[C@@H](O)CO)cc2)cc(C(=O)NC/C(C)=C(C)/C=C(/C)NC=O)c1C)C1CCOCC1
• InChI: InChI=1S/C34H48N4O5/c1-6-38(30-11-13-43-14-12-30)33-17-29(28-9-7-27(8-10-28)19-35-20-31(41)21-39)16-32(26(33)5)34(42)36-18-24(3)23(2)15-25(4)37-22-40/h7-10,15-17,22,30-31,35,39,41H,6,11-14,18-21H2,1-5H3,(H,36,42)(H,37,40)/b24-23+,25-15-/t31-/m1/s1
• InChIKey: OAHQXWQSKLGVGK-OWDZQHNASA-N
• XLogP: 3.83
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide?

The IUPAC name of 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide (CID 166958107) is 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide.

What is the SMILES notation for 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide?

The canonical SMILES for 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide is CCN(c1cc(-c2ccc(CNC[C@@H](O)CO)cc2)cc(C(=O)NC/C(C)=C(C)/C=C(/C)NC=O)c1C)C1CCOCC1.

What is the InChIKey of 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide?

The InChIKey is OAHQXWQSKLGVGK-OWDZQHNASA-N. The full InChI is InChI=1S/C34H48N4O5/c1-6-38(30-11-13-43-14-12-30)33-17-29(28-9-7-27(8-10-28)19-35-20-31(41)21-39)16-32(26(33)5)34(42)36-18-24(3)23(2)15-25(4)37-22-40/h7-10,15-17,22,30-31,35,39,41H,6,11-14,18-21H2,1-5H3,(H,36,42)(H,37,40)/b24-23+,25-15-/t31-/m1/s1.

What are the key properties of 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide?

5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide has a molecular weight of 592.78 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2E,4Z)-5-formamido-2,3-dimethylhexa-2,4-dienyl]-2-methylbenzamide is sourced from PubChem (CID 166958107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).