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

C41H53N5O2S2 — CID 51359455

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

(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (PubChem CID 51359455) has the molecular formula C41H53N5O2S2 and a molecular weight of 712.04 g/mol. Its IUPAC name is (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
• PubChem CID: 51359455
• Molecular Formula: C41H53N5O2S2
• Molecular Weight: 712.04 g/mol
• Exact Mass: 711.36
• IUPAC Name: (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
• SMILES: Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1
• InChI: InChI=1S/C41H53N5O2S2/c47-38-17-13-31(14-18-38)22-35-25-42-40(49)44(35)28-34-12-7-21-43(34)27-36(23-30-8-3-1-4-9-30)46-29-37(24-32-15-19-39(48)20-16-32)45(41(46)50)26-33-10-5-2-6-11-33/h1,3-4,8-9,13-20,33-37,47-48H,2,5-7,10-12,21-29H2,(H,42,49)/t34?,35-,36-,37-/m0/s1
• InChIKey: ROVGVQKXMAMTLO-DBKYYFATSA-N
• XLogP: 6.37
• TPSA: 65.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.04
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
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)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?

The IUPAC name of (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (CID 51359455) is (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.

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

The canonical SMILES for (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1.

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

The InChIKey is ROVGVQKXMAMTLO-DBKYYFATSA-N. The full InChI is InChI=1S/C41H53N5O2S2/c47-38-17-13-31(14-18-38)22-35-25-42-40(49)44(35)28-34-12-7-21-43(34)27-36(23-30-8-3-1-4-9-30)46-29-37(24-32-15-19-39(48)20-16-32)45(41(46)50)26-33-10-5-2-6-11-33/h1,3-4,8-9,13-20,33-37,47-48H,2,5-7,10-12,21-29H2,(H,42,49)/t34?,35-,36-,37-/m0/s1.

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

(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione has a molecular weight of 712.04 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 51359455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).