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

C41H55N5O3S2 — CID 51359490

IUPAC(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione
SMILESCCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C41H55N5O3S2/c1-4-49-39-17-11-30(12-18-39)19-21-44-36(24-32-9-15-38(48)16-10-32)28-46(41(44)51)35(22-29(2)3)26-43-20-5-6-33(43)27-45-34(25-42-40(45)50)23-31-7-13-37(47)14-8-31/h7-18,29,33-36,47-48H,4-6,19-28H2,1-3H3,(H,42,50)/t33-,34+,35+,36+/m1/s1
InChIKeyGSEAIWAWPQWVOK-WISKXVKBSA-N
MW730.06 g/mol
LogP6.23
Rot. Bonds16

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

(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione (PubChem CID 51359490) has the molecular formula C41H55N5O3S2 and a molecular weight of 730.06 g/mol. Its IUPAC name is (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione
PubChem CID51359490
Molecular FormulaC41H55N5O3S2
Molecular Weight730.06 g/mol
Exact Mass729.37
IUPAC Name(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione
SMILESCCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIInChI=1S/C41H55N5O3S2/c1-4-49-39-17-11-30(12-18-39)19-21-44-36(24-32-9-15-38(48)16-10-32)28-46(41(44)51)35(22-29(2)3)26-43-20-5-6-33(43)27-45-34(25-42-40(45)50)23-31-7-13-37(47)14-8-31/h7-18,29,33-36,47-48H,4-6,19-28H2,1-3H3,(H,42,50)/t33-,34+,35+,36+/m1/s1
InChIKeyGSEAIWAWPQWVOK-WISKXVKBSA-N
XLogP6.23
TPSA74.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.06
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione?
The IUPAC name of (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione (CID 51359490) is (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione.
What is the SMILES notation for (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione?
The canonical SMILES for (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione is CCOc1ccc(CCN2C(=S)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3Cc3ccc(O)cc3)C[C@@H]2Cc2ccc(O)cc2)cc1.
What is the InChIKey of (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione?
The InChIKey is GSEAIWAWPQWVOK-WISKXVKBSA-N. The full InChI is InChI=1S/C41H55N5O3S2/c1-4-49-39-17-11-30(12-18-39)19-21-44-36(24-32-9-15-38(48)16-10-32)28-46(41(44)51)35(22-29(2)3)26-43-20-5-6-33(43)27-45-34(25-42-40(45)50)23-31-7-13-37(47)14-8-31/h7-18,29,33-36,47-48H,4-6,19-28H2,1-3H3,(H,42,50)/t33-,34+,35+,36+/m1/s1.
What are the key properties of (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione?
(4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione has a molecular weight of 730.06 g/mol, XLogP of 6.23, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-4-methylpentan-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 51359490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).