3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one

C44H42N2OS2 — CID 68641212

IUPAC3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one
SMILESCC(=O)C(N)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c1-34(47)44(46,49-43(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)41(45)32-33-48-42(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33,45-46H2,1H3
InChIKeyABFFLIJXQBCMRK-UHFFFAOYSA-N
MW678.97 g/mol
LogP9.40
Rot. Bonds14

About 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one

3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one (PubChem CID 68641212) has the molecular formula C44H42N2OS2 and a molecular weight of 678.97 g/mol. Its IUPAC name is 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one
PubChem CID68641212
Molecular FormulaC44H42N2OS2
Molecular Weight678.97 g/mol
Exact Mass678.27
IUPAC Name3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one
SMILESCC(=O)C(N)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c1-34(47)44(46,49-43(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)41(45)32-33-48-42(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33,45-46H2,1H3
InChIKeyABFFLIJXQBCMRK-UHFFFAOYSA-N
XLogP9.40
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
CID 57396160
4-Amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one
CID 23071517
deamino-Leu-Cys(Trt)-Abu-Cys(Trt)-Me
CID 58721078
(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide
CID 58721083
2-Amino-4-tritylsulfanylbutanamide
CID 67617637
3-Tritylsulfanyl-2-(2-tritylsulfanylethylamino)propanamide
CID 68028197
3-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
CID 68329678
4-Amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one
CID 68641210
3-Amino-4-tritylsulfanylbutan-2-one
CID 85507884
S-benzhydryl (2S)-2-amino-3-benzhydrylsulfanylpropanethioate
CID 88295260
4-Tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one
CID 89577355
(2S)-2-[[(2R)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]butanamide;propane
CID 91087299

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one?
The IUPAC name of 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one (CID 68641212) is 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one.
What is the SMILES notation for 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one?
The canonical SMILES for 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one is CC(=O)C(N)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(N)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one?
The InChIKey is ABFFLIJXQBCMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2OS2/c1-34(47)44(46,49-43(38-26-14-5-15-27-38,39-28-16-6-17-29-39)40-30-18-7-19-31-40)41(45)32-33-48-42(35-20-8-2-9-21-35,36-22-10-3-11-23-36)37-24-12-4-13-25-37/h2-31,41H,32-33,45-46H2,1H3.
What are the key properties of 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one?
3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one has a molecular weight of 678.97 g/mol, XLogP of 9.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-3,6-bis(tritylsulfanyl)hexan-2-one is sourced from PubChem (CID 68641212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).