1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one

C45H63N3O4S2 — CID 161231080

IUPAC1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one
SMILESCCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1SCCN
InChIInChI=1S/C45H63N3O4S2/c1-8-9-14-38(49)26-32-22-36(44(2,3)4)24-34(42(32)53-19-17-47)28-40(51)30-12-10-13-31(21-30)41(52)29-35-25-37(45(5,6)7)23-33(43(35)54-20-18-48)27-39(50)15-11-16-46/h10,12-13,21-25H,8-9,11,14-20,26-29,46-48H2,1-7H3
InChIKeyQMRNAKDQYUIYMF-UHFFFAOYSA-N
MW774.15 g/mol
LogP8.39
Rot. Bonds22

About 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one

1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one (PubChem CID 161231080) has the molecular formula C45H63N3O4S2 and a molecular weight of 774.15 g/mol. Its IUPAC name is 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one.

Molecular Properties

Compound Name1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one
PubChem CID161231080
Molecular FormulaC45H63N3O4S2
Molecular Weight774.15 g/mol
Exact Mass773.43
IUPAC Name1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one
SMILESCCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1SCCN
InChIInChI=1S/C45H63N3O4S2/c1-8-9-14-38(49)26-32-22-36(44(2,3)4)24-34(42(32)53-19-17-47)28-40(51)30-12-10-13-31(21-30)41(52)29-35-25-37(45(5,6)7)23-33(43(35)54-20-18-48)27-39(50)15-11-16-46/h10,12-13,21-25H,8-9,11,14-20,26-29,46-48H2,1-7H3
InChIKeyQMRNAKDQYUIYMF-UHFFFAOYSA-N
XLogP8.39
TPSA146.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.15
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one with MolForge

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Related Compounds

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
4-amino-1-[7-(4-aminobutanoyl)-9H-thioxanthen-2-yl]butan-1-one
CID 21538524
5-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]pentan-2-one
CID 157177683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one?
The IUPAC name of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one (CID 161231080) is 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one.
What is the SMILES notation for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one?
The canonical SMILES for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one is CCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1SCCN.
What is the InChIKey of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one?
The InChIKey is QMRNAKDQYUIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O4S2/c1-8-9-14-38(49)26-32-22-36(44(2,3)4)24-34(42(32)53-19-17-47)28-40(51)30-12-10-13-31(21-30)41(52)29-35-25-37(45(5,6)7)23-33(43(35)54-20-18-48)27-39(50)15-11-16-46/h10,12-13,21-25H,8-9,11,14-20,26-29,46-48H2,1-7H3.
What are the key properties of 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one?
1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one has a molecular weight of 774.15 g/mol, XLogP of 8.39, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one is sourced from PubChem (CID 161231080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).