N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide

C34H46N2O2S2 — CID 89159238

About N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide

N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide (PubChem CID 89159238) has the molecular formula C34H46N2O2S2 and a molecular weight of 578.89 g/mol. Its IUPAC name is N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide
• PubChem CID: 89159238
• Molecular Formula: C34H46N2O2S2
• Molecular Weight: 578.89 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide
• SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)NCCNCCCCC[C@@H]4CCSS4)cc3)ccc21
• InChI: InChI=1S/C34H46N2O2S2/c1-33(2)18-19-34(3,4)30-24-27(14-15-29(30)33)31(37)16-11-25-9-12-26(13-10-25)32(38)36-22-21-35-20-7-5-6-8-28-17-23-39-40-28/h9-16,24,28,35H,5-8,17-23H2,1-4H3,(H,36,38)/b16-11+/t28-/m1/s1
• InChIKey: NCMSSGZRZQUCGX-FEBJRPPSSA-N
• XLogP: 7.97
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.89
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The IUPAC name of N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide (CID 89159238) is N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide.

What is the SMILES notation for N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The canonical SMILES for N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide is CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)NCCNCCCCC[C@@H]4CCSS4)cc3)ccc21.

What is the InChIKey of N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

The InChIKey is NCMSSGZRZQUCGX-FEBJRPPSSA-N. The full InChI is InChI=1S/C34H46N2O2S2/c1-33(2)18-19-34(3,4)30-24-27(14-15-29(30)33)31(37)16-11-25-9-12-26(13-10-25)32(38)36-22-21-35-20-7-5-6-8-28-17-23-39-40-28/h9-16,24,28,35H,5-8,17-23H2,1-4H3,(H,36,38)/b16-11+/t28-/m1/s1.

What are the key properties of N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide?

N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide has a molecular weight of 578.89 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(3R)-dithiolan-3-yl]pentylamino]ethyl]-4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzamide is sourced from PubChem (CID 89159238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).