1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one

C27H42N4OS2 — CID 160699296

IUPAC1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one
SMILESCC(C)(C)c1cc(N)c(SCCN)c(CC(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCN)c1
InChIInChI=1S/C27H42N4OS2/c1-26(2,3)19-11-17(24(22(30)15-19)33-9-7-28)13-21(32)14-18-12-20(27(4,5)6)16-23(31)25(18)34-10-8-29/h11-12,15-16H,7-10,13-14,28-31H2,1-6H3
InChIKeyQFLHEQCWNKFPHS-UHFFFAOYSA-N
MW502.79 g/mol
LogP4.90
Rot. Bonds10

About 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one

1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one (PubChem CID 160699296) has the molecular formula C27H42N4OS2 and a molecular weight of 502.79 g/mol. Its IUPAC name is 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one
PubChem CID160699296
Molecular FormulaC27H42N4OS2
Molecular Weight502.79 g/mol
Exact Mass502.28
IUPAC Name1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one
SMILESCC(C)(C)c1cc(N)c(SCCN)c(CC(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCN)c1
InChIInChI=1S/C27H42N4OS2/c1-26(2,3)19-11-17(24(22(30)15-19)33-9-7-28)13-21(32)14-18-12-20(27(4,5)6)16-23(31)25(18)34-10-8-29/h11-12,15-16H,7-10,13-14,28-31H2,1-6H3
InChIKeyQFLHEQCWNKFPHS-UHFFFAOYSA-N
XLogP4.90
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.79
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The IUPAC name of 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one (CID 160699296) is 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one.
What is the SMILES notation for 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The canonical SMILES for 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one is CC(C)(C)c1cc(N)c(SCCN)c(CC(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCN)c1.
What is the InChIKey of 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The InChIKey is QFLHEQCWNKFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4OS2/c1-26(2,3)19-11-17(24(22(30)15-19)33-9-7-28)13-21(32)14-18-12-20(27(4,5)6)16-23(31)25(18)34-10-8-29/h11-12,15-16H,7-10,13-14,28-31H2,1-6H3.
What are the key properties of 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one has a molecular weight of 502.79 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one is sourced from PubChem (CID 160699296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).