1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone

C34H46N4O2S2 — CID 161051313

IUPAC1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone
SMILESCC(C)(C)c1cc(N)c(CSCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1
InChIInChI=1S/C34H46N4O2S2/c1-33(2,3)25-13-23(27(19-41-20-36)28(37)17-25)15-30(39)21-8-7-9-22(12-21)31(40)16-24-14-26(34(4,5)6)18-29(38)32(24)42-11-10-35/h7-9,12-14,17-18H,10-11,15-16,19-20,35-38H2,1-6H3
InChIKeyLVQACJYWQPXBMA-UHFFFAOYSA-N
MW606.90 g/mol
LogP6.50
Rot. Bonds12

About 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone

1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone (PubChem CID 161051313) has the molecular formula C34H46N4O2S2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone
PubChem CID161051313
Molecular FormulaC34H46N4O2S2
Molecular Weight606.90 g/mol
Exact Mass606.31
IUPAC Name1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone
SMILESCC(C)(C)c1cc(N)c(CSCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1
InChIInChI=1S/C34H46N4O2S2/c1-33(2,3)25-13-23(27(19-41-20-36)28(37)17-25)15-30(39)21-8-7-9-22(12-21)31(40)16-24-14-26(34(4,5)6)18-29(38)32(24)42-11-10-35/h7-9,12-14,17-18H,10-11,15-16,19-20,35-38H2,1-6H3
InChIKeyLVQACJYWQPXBMA-UHFFFAOYSA-N
XLogP6.50
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone 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 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone?
The IUPAC name of 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone (CID 161051313) is 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone?
The canonical SMILES for 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone is CC(C)(C)c1cc(N)c(CSCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2)c1.
What is the InChIKey of 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone?
The InChIKey is LVQACJYWQPXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O2S2/c1-33(2,3)25-13-23(27(19-41-20-36)28(37)17-25)15-30(39)21-8-7-9-22(12-21)31(40)16-24-14-26(34(4,5)6)18-29(38)32(24)42-11-10-35/h7-9,12-14,17-18H,10-11,15-16,19-20,35-38H2,1-6H3.
What are the key properties of 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone?
1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone has a molecular weight of 606.90 g/mol, XLogP of 6.50, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-[3-amino-2-(aminomethylsulfanylmethyl)-5-tert-butylphenyl]ethanone is sourced from PubChem (CID 161051313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).