5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide

C28H53N3O2S — CID 89214852

About 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide

5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide (PubChem CID 89214852) has the molecular formula C28H53N3O2S and a molecular weight of 495.82 g/mol. Its IUPAC name is 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide.

Molecular Properties

• Compound Name: 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide
• PubChem CID: 89214852
• Molecular Formula: C28H53N3O2S
• Molecular Weight: 495.82 g/mol
• Exact Mass: 495.39
• IUPAC Name: 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide
• SMILES: C=C/C=C(\C=C/CNC(=O)CCCCNS(=O)C(C)(C)C)[C@@H](C)NC(C)CC(CC)(CC)CC
• InChI: InChI=1S/C28H53N3O2S/c1-10-17-25(24(6)31-23(5)22-28(11-2,12-3)13-4)18-16-20-29-26(32)19-14-15-21-30-34(33)27(7,8)9/h10,16-18,23-24,30-31H,1,11-15,19-22H2,2-9H3,(H,29,32)/b18-16-,25-17+/t23?,24-,34?/m1/s1
• InChIKey: AIDZWOVPDZSXQL-LXRSBKSUSA-N
• XLogP: 5.97
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.82
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide?

The IUPAC name of 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide (CID 89214852) is 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide.

What is the SMILES notation for 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide?

The canonical SMILES for 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide is C=C/C=C(\C=C/CNC(=O)CCCCNS(=O)C(C)(C)C)[C@@H](C)NC(C)CC(CC)(CC)CC.

What is the InChIKey of 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide?

The InChIKey is AIDZWOVPDZSXQL-LXRSBKSUSA-N. The full InChI is InChI=1S/C28H53N3O2S/c1-10-17-25(24(6)31-23(5)22-28(11-2,12-3)13-4)18-16-20-29-26(32)19-14-15-21-30-34(33)27(7,8)9/h10,16-18,23-24,30-31H,1,11-15,19-22H2,2-9H3,(H,29,32)/b18-16-,25-17+/t23?,24-,34?/m1/s1.

What are the key properties of 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide?

5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide has a molecular weight of 495.82 g/mol, XLogP of 5.97, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(tert-butylsulfinylamino)-N-[(2Z,4E)-4-[(1R)-1-(4,4-diethylhexan-2-ylamino)ethyl]hepta-2,4,6-trienyl]pentanamide is sourced from PubChem (CID 89214852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).