1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one

C40H52N2O4S2 — CID 160610816

IUPAC1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(C)=O)c3SCCN)c2)c1SCCN
InChIInChI=1S/C40H52N2O4S2/c1-25(43)16-29-19-33(39(3,4)5)21-31(37(29)47-14-12-41)23-35(45)27-10-9-11-28(18-27)36(46)24-32-22-34(40(6,7)8)20-30(17-26(2)44)38(32)48-15-13-42/h9-11,18-22H,12-17,23-24,41-42H2,1-8H3
InChIKeyLWRNZCWESXZQQY-UHFFFAOYSA-N
MW689.00 g/mol
LogP7.50
Rot. Bonds16

About 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one

1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one (PubChem CID 160610816) has the molecular formula C40H52N2O4S2 and a molecular weight of 689.00 g/mol. Its IUPAC name is 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one
PubChem CID160610816
Molecular FormulaC40H52N2O4S2
Molecular Weight689.00 g/mol
Exact Mass688.34
IUPAC Name1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one
SMILESCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(C)=O)c3SCCN)c2)c1SCCN
InChIInChI=1S/C40H52N2O4S2/c1-25(43)16-29-19-33(39(3,4)5)21-31(37(29)47-14-12-41)23-35(45)27-10-9-11-28(18-27)36(46)24-32-22-34(40(6,7)8)20-30(17-26(2)44)38(32)48-15-13-42/h9-11,18-22H,12-17,23-24,41-42H2,1-8H3
InChIKeyLWRNZCWESXZQQY-UHFFFAOYSA-N
XLogP7.50
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one with MolForge

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Related Compounds

1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone
CID 57326580
2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
CID 72200771
8-[2-(2-Aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
CID 160590072
N-[2-[2-[2-(3-acetylphenyl)-2-oxoethyl]-4-tert-butyl-6-ethylphenyl]sulfanylethyl]acetamide
CID 147396311
1-(3-Acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone
CID 153193927
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
CID 157184353
2-[(4S)-4-amino-6-[3-[2-[3-[2-[3-[(3S)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine
CID 157938558
1-(3-Acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone
CID 158234952
1-[3-[2-[2-(2-Aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone
CID 158586345
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
CID 159834216
1-(3-Acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethylphenyl]ethanone
CID 160484060
2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate
CID 162078270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one?
The IUPAC name of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one (CID 160610816) is 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one.
What is the SMILES notation for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one?
The canonical SMILES for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one is CC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(C)=O)c3SCCN)c2)c1SCCN.
What is the InChIKey of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one?
The InChIKey is LWRNZCWESXZQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O4S2/c1-25(43)16-29-19-33(39(3,4)5)21-31(37(29)47-14-12-41)23-35(45)27-10-9-11-28(18-27)36(46)24-32-22-34(40(6,7)8)20-30(17-26(2)44)38(32)48-15-13-42/h9-11,18-22H,12-17,23-24,41-42H2,1-8H3.
What are the key properties of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one?
1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one has a molecular weight of 689.00 g/mol, XLogP of 7.50, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxopropyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]propan-2-one is sourced from PubChem (CID 160610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).