(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione

C41H55N5O2S2 — CID 51359499

About (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione

(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (PubChem CID 51359499) has the molecular formula C41H55N5O2S2 and a molecular weight of 714.06 g/mol. Its IUPAC name is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
• PubChem CID: 51359499
• Molecular Formula: C41H55N5O2S2
• Molecular Weight: 714.06 g/mol
• Exact Mass: 713.38
• IUPAC Name: (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione
• SMILES: CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C41H55N5O2S2/c1-4-48-39-18-14-31(15-19-39)20-22-44-37(25-33-12-16-38(47)17-13-33)29-46(41(44)50)36(23-30(2)3)27-43-21-8-11-34(43)28-45-35(26-42-40(45)49)24-32-9-6-5-7-10-32/h5-7,9-10,12-19,30,34-37,47H,4,8,11,20-29H2,1-3H3,(H,42,49)/t34-,35+,36+,37+/m1/s1
• InChIKey: ZOEFKOJLUANBOE-HQPLKVBUSA-N
• XLogP: 6.53
• TPSA: 54.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.06
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?

The IUPAC name of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione (CID 51359499) is (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione.

What is the SMILES notation for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?

The canonical SMILES for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1.

What is the InChIKey of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?

The InChIKey is ZOEFKOJLUANBOE-HQPLKVBUSA-N. The full InChI is InChI=1S/C41H55N5O2S2/c1-4-48-39-18-14-31(15-19-39)20-22-44-37(25-33-12-16-38(47)17-13-33)29-46(41(44)50)36(23-30(2)3)27-43-21-8-11-34(43)28-45-35(26-42-40(45)49)24-32-9-6-5-7-10-32/h5-7,9-10,12-19,30,34-37,47H,4,8,11,20-29H2,1-3H3,(H,42,49)/t34-,35+,36+,37+/m1/s1.

What are the key properties of (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione?

(4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione has a molecular weight of 714.06 g/mol, XLogP of 6.53, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-1-[(2R)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione is sourced from PubChem (CID 51359499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).