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

C42H63N5O2S3 — CID 160699297

IUPAC1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-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(CC(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2SCCN)c1
InChIInChI=1S/C42H63N5O2S3/c1-40(2,3)30-16-26(20-33(48)22-28-18-31(41(4,5)6)24-35(46)38(28)51-14-11-44)37(50-13-10-43)27(17-30)21-34(49)23-29-19-32(42(7,8)9)25-36(47)39(29)52-15-12-45/h16-19,24-25H,10-15,20-23,43-47H2,1-9H3
InChIKeyVXHBAMOQBGPPND-UHFFFAOYSA-N
MW766.20 g/mol
LogP7.60
Rot. Bonds17

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

1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one (PubChem CID 160699297) has the molecular formula C42H63N5O2S3 and a molecular weight of 766.20 g/mol. Its IUPAC name is 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one
PubChem CID160699297
Molecular FormulaC42H63N5O2S3
Molecular Weight766.20 g/mol
Exact Mass765.41
IUPAC Name1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-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(CC(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2SCCN)c1
InChIInChI=1S/C42H63N5O2S3/c1-40(2,3)30-16-26(20-33(48)22-28-18-31(41(4,5)6)24-35(46)38(28)51-14-11-44)37(50-13-10-43)27(17-30)21-34(49)23-29-19-32(42(7,8)9)25-36(47)39(29)52-15-12-45/h16-19,24-25H,10-15,20-23,43-47H2,1-9H3
InChIKeyVXHBAMOQBGPPND-UHFFFAOYSA-N
XLogP7.60
TPSA164.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.20
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The IUPAC name of 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one (CID 160699297) is 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one.
What is the SMILES notation for 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The canonical SMILES for 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-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(CC(=O)Cc3cc(C(C)(C)C)cc(N)c3SCCN)c2SCCN)c1.
What is the InChIKey of 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
The InChIKey is VXHBAMOQBGPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N5O2S3/c1-40(2,3)30-16-26(20-33(48)22-28-18-31(41(4,5)6)24-35(46)38(28)51-14-11-44)37(50-13-10-43)27(17-30)21-34(49)23-29-19-32(42(7,8)9)25-36(47)39(29)52-15-12-45/h16-19,24-25H,10-15,20-23,43-47H2,1-9H3.
What are the key properties of 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one?
1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one has a molecular weight of 766.20 g/mol, XLogP of 7.60, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[3-[3-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-2-oxopropyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]propan-2-one is sourced from PubChem (CID 160699297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).