(4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione

C39H57N5OS2 — CID 45280930

About (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione

(4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (PubChem CID 45280930) has the molecular formula C39H57N5OS2 and a molecular weight of 676.05 g/mol. Its IUPAC name is (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
• PubChem CID: 45280930
• Molecular Formula: C39H57N5OS2
• Molecular Weight: 676.05 g/mol
• Exact Mass: 675.40
• IUPAC Name: (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
• SMILES: CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S
• InChI: InChI=1S/C39H57N5OS2/c1-29(2)21-34-24-40-38(46)42(34)27-33-15-10-20-41(33)26-35(22-30-11-8-5-9-12-30)44-28-36(23-31-16-18-37(45)19-17-31)43(39(44)47)25-32-13-6-3-4-7-14-32/h5,8-9,11-12,16-19,29,32-36,45H,3-4,6-7,10,13-15,20-28H2,1-2H3,(H,40,46)/t33?,34-,35-,36-/m0/s1
• InChIKey: XLLCULDIIKOUKO-SLORHJODSA-N
• XLogP: 6.86
• TPSA: 45.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.05
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?

The IUPAC name of (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (CID 45280930) is (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.

What is the SMILES notation for (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?

The canonical SMILES for (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is CC(C)C[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCCC2)C1=S.

What is the InChIKey of (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?

The InChIKey is XLLCULDIIKOUKO-SLORHJODSA-N. The full InChI is InChI=1S/C39H57N5OS2/c1-29(2)21-34-24-40-38(46)42(34)27-33-15-10-20-41(33)26-35(22-30-11-8-5-9-12-30)44-28-36(23-31-16-18-37(45)19-17-31)43(39(44)47)25-32-13-6-3-4-7-14-32/h5,8-9,11-12,16-19,29,32-36,45H,3-4,6-7,10,13-15,20-28H2,1-2H3,(H,40,46)/t33?,34-,35-,36-/m0/s1.

What are the key properties of (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?

(4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione has a molecular weight of 676.05 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 45280930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).