1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone

C41H55N7O2S2 — CID 160610818

IUPAC1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone
SMILESCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCNC3=NCCN3)c2)c1SCCNC1=NCCN1
InChIInChI=1S/C41H55N7O2S2/c1-26-19-31(40(2,3)4)21-29(36(26)51-17-15-47-38-43-11-12-44-38)23-34(49)27-9-8-10-28(20-27)35(50)24-30-22-32(41(5,6)7)25-33(42)37(30)52-18-16-48-39-45-13-14-46-39/h8-10,19-22,25H,11-18,23-24,42H2,1-7H3,(H2,43,44,47)(H2,45,46,48)
InChIKeyRDXZIEDLCBVHJJ-UHFFFAOYSA-N
MW742.07 g/mol
LogP6.30
Rot. Bonds14

About 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone

1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone (PubChem CID 160610818) has the molecular formula C41H55N7O2S2 and a molecular weight of 742.07 g/mol. Its IUPAC name is 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone
PubChem CID160610818
Molecular FormulaC41H55N7O2S2
Molecular Weight742.07 g/mol
Exact Mass741.39
IUPAC Name1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone
SMILESCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCNC3=NCCN3)c2)c1SCCNC1=NCCN1
InChIInChI=1S/C41H55N7O2S2/c1-26-19-31(40(2,3)4)21-29(36(26)51-17-15-47-38-43-11-12-44-38)23-34(49)27-9-8-10-28(20-27)35(50)24-30-22-32(41(5,6)7)25-33(42)37(30)52-18-16-48-39-45-13-14-46-39/h8-10,19-22,25H,11-18,23-24,42H2,1-7H3,(H2,43,44,47)(H2,45,46,48)
InChIKeyRDXZIEDLCBVHJJ-UHFFFAOYSA-N
XLogP6.30
TPSA133.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.07
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone (CID 160610818) is 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone is Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCNC3=NCCN3)c2)c1SCCNC1=NCCN1.
What is the InChIKey of 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone?
The InChIKey is RDXZIEDLCBVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O2S2/c1-26-19-31(40(2,3)4)21-29(36(26)51-17-15-47-38-43-11-12-44-38)23-34(49)27-9-8-10-28(20-27)35(50)24-30-22-32(41(5,6)7)25-33(42)37(30)52-18-16-48-39-45-13-14-46-39/h8-10,19-22,25H,11-18,23-24,42H2,1-7H3,(H2,43,44,47)(H2,45,46,48).
What are the key properties of 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone?
1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone has a molecular weight of 742.07 g/mol, XLogP of 6.30, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-amino-5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-[5-tert-butyl-2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethylsulfanyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 160610818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).