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

C45H57N5S2 — CID 46883236

IUPAC(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
SMILESS=C1NC[C@H](Cc2ccccc2)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC23CC4CC(CC(C4)C2)C3)C1=S
InChIInChI=1S/C45H57N5S2/c51-43-46-28-40(22-33-11-4-1-5-12-33)48(43)30-39-17-10-18-47(39)29-41(23-34-13-6-2-7-14-34)49-31-42(24-35-15-8-3-9-16-35)50(44(49)52)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42H,10,17-32H2,(H,46,51)/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1
InChIKeyYWMSOSPOLKIGPV-GUFIDOBTSA-N
MW732.12 g/mol
LogP7.59
Rot. Bonds13

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

(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (PubChem CID 46883236) has the molecular formula C45H57N5S2 and a molecular weight of 732.12 g/mol. Its IUPAC name is (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
PubChem CID46883236
Molecular FormulaC45H57N5S2
Molecular Weight732.12 g/mol
Exact Mass731.41
IUPAC Name(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione
SMILESS=C1NC[C@H](Cc2ccccc2)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC23CC4CC(CC(C4)C2)C3)C1=S
InChIInChI=1S/C45H57N5S2/c51-43-46-28-40(22-33-11-4-1-5-12-33)48(43)30-39-17-10-18-47(39)29-41(23-34-13-6-2-7-14-34)49-31-42(24-35-15-8-3-9-16-35)50(44(49)52)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42H,10,17-32H2,(H,46,51)/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1
InChIKeyYWMSOSPOLKIGPV-GUFIDOBTSA-N
XLogP7.59
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.12
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?
The IUPAC name of (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione (CID 46883236) is (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione.
What is the SMILES notation for (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?
The canonical SMILES for (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is S=C1NC[C@H](Cc2ccccc2)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC23CC4CC(CC(C4)C2)C3)C1=S.
What is the InChIKey of (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?
The InChIKey is YWMSOSPOLKIGPV-GUFIDOBTSA-N. The full InChI is InChI=1S/C45H57N5S2/c51-43-46-28-40(22-33-11-4-1-5-12-33)48(43)30-39-17-10-18-47(39)29-41(23-34-13-6-2-7-14-34)49-31-42(24-35-15-8-3-9-16-35)50(44(49)52)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42H,10,17-32H2,(H,46,51)/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1.
What are the key properties of (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione?
(4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione has a molecular weight of 732.12 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(1-adamantylmethyl)-4-benzyl-1-[(2S)-1-[(2S)-2-[[(5S)-5-benzyl-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 46883236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).