2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane

C48H58N8O2S2 — CID 160878619

IUPAC2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane
SMILESS.S.[H]/N=C1\N(CC(=O)Nc2ccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCc4ccccc4)/C3=N/[H])cc2)C[C@H](Cc2ccccc2)N1CCCc1ccccc1
InChIInChI=1S/C48H54N8O2.2H2S/c49-47-53(33-43(31-39-19-9-3-10-20-39)55(47)29-13-23-37-15-5-1-6-16-37)35-45(57)51-41-25-27-42(28-26-41)52-46(58)36-54-34-44(32-40-21-11-4-12-22-40)56(48(54)50)30-14-24-38-17-7-2-8-18-38;;/h1-12,15-22,25-28,43-44,49-50H,13-14,23-24,29-36H2,(H,51,57)(H,52,58);2*1H2/b49-47+,50-48+;;/t43-,44-;;/m0../s1
InChIKeySMSRDZHYLKVCTA-GGCWMMINSA-N
MW843.18 g/mol
LogP7.38
Rot. Bonds18

About 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane

2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane (PubChem CID 160878619) has the molecular formula C48H58N8O2S2 and a molecular weight of 843.18 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane
PubChem CID160878619
Molecular FormulaC48H58N8O2S2
Molecular Weight843.18 g/mol
Exact Mass842.41
IUPAC Name2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane
SMILESS.S.[H]/N=C1\N(CC(=O)Nc2ccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCc4ccccc4)/C3=N/[H])cc2)C[C@H](Cc2ccccc2)N1CCCc1ccccc1
InChIInChI=1S/C48H54N8O2.2H2S/c49-47-53(33-43(31-39-19-9-3-10-20-39)55(47)29-13-23-37-15-5-1-6-16-37)35-45(57)51-41-25-27-42(28-26-41)52-46(58)36-54-34-44(32-40-21-11-4-12-22-40)56(48(54)50)30-14-24-38-17-7-2-8-18-38;;/h1-12,15-22,25-28,43-44,49-50H,13-14,23-24,29-36H2,(H,51,57)(H,52,58);2*1H2/b49-47+,50-48+;;/t43-,44-;;/m0../s1
InChIKeySMSRDZHYLKVCTA-GGCWMMINSA-N
XLogP7.38
TPSA118.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.18
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane?
The IUPAC name of 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane (CID 160878619) is 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane.
What is the SMILES notation for 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane?
The canonical SMILES for 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane is S.S.[H]/N=C1\N(CC(=O)Nc2ccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCc4ccccc4)/C3=N/[H])cc2)C[C@H](Cc2ccccc2)N1CCCc1ccccc1.
What is the InChIKey of 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane?
The InChIKey is SMSRDZHYLKVCTA-GGCWMMINSA-N. The full InChI is InChI=1S/C48H54N8O2.2H2S/c49-47-53(33-43(31-39-19-9-3-10-20-39)55(47)29-13-23-37-15-5-1-6-16-37)35-45(57)51-41-25-27-42(28-26-41)52-46(58)36-54-34-44(32-40-21-11-4-12-22-40)56(48(54)50)30-14-24-38-17-7-2-8-18-38;;/h1-12,15-22,25-28,43-44,49-50H,13-14,23-24,29-36H2,(H,51,57)(H,52,58);2*1H2/b49-47+,50-48+;;/t43-,44-;;/m0../s1.
What are the key properties of 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane?
2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane has a molecular weight of 843.18 g/mol, XLogP of 7.38, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane is sourced from PubChem (CID 160878619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).