8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide

C52H76N10O4S2 — CID 159280842

IUPAC8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCCC/C(N)=N/[H])c3SCCN=C(N)N)c2)c1SCCN=C(N)N
InChIInChI=1S/C52H76N10O4S2/c1-51(2,3)39-25-35(29-41(63)16-9-7-11-18-45(53)54)47(67-22-20-61-49(57)58)37(27-39)31-43(65)33-14-13-15-34(24-33)44(66)32-38-28-40(52(4,5)6)26-36(48(38)68-23-21-62-50(59)60)30-42(64)17-10-8-12-19-46(55)56/h13-15,24-28H,7-12,16-23,29-32H2,1-6H3,(H3,53,54)(H3,55,56)(H4,57,58,61)(H4,59,60,62)
InChIKeyFKYNOYQWDAQGSX-UHFFFAOYSA-N
MW969.38 g/mol
LogP7.86
Rot. Bonds30

About 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide

8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide (PubChem CID 159280842) has the molecular formula C52H76N10O4S2 and a molecular weight of 969.38 g/mol. Its IUPAC name is 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide.

Molecular Properties

Compound Name8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
PubChem CID159280842
Molecular FormulaC52H76N10O4S2
Molecular Weight969.38 g/mol
Exact Mass968.55
IUPAC Name8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCCC/C(N)=N/[H])c3SCCN=C(N)N)c2)c1SCCN=C(N)N
InChIInChI=1S/C52H76N10O4S2/c1-51(2,3)39-25-35(29-41(63)16-9-7-11-18-45(53)54)47(67-22-20-61-49(57)58)37(27-39)31-43(65)33-14-13-15-34(24-33)44(66)32-38-28-40(52(4,5)6)26-36(48(38)68-23-21-62-50(59)60)30-42(64)17-10-8-12-19-46(55)56/h13-15,24-28H,7-12,16-23,29-32H2,1-6H3,(H3,53,54)(H3,55,56)(H4,57,58,61)(H4,59,60,62)
InChIKeyFKYNOYQWDAQGSX-UHFFFAOYSA-N
XLogP7.86
TPSA296.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.38
LogP ≤ 57.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
2-amino-N-[2-[2-[2-[3-[2-[2-[2-[(2-aminoacetyl)amino]ethylsulfanyl]-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-6-(8-amino-8-imino-2-oxooctyl)-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 160590073
N-[2-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[2-[[2-(methylamino)acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-4-(trifluoromethyl)phenyl]sulfanylethyl]-2-(methylamino)acetamide
CID 160590074
(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
6-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(6-amino-2-oxohexyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one;8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide;8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
CID 159716070
CID 161231079
CID 161231079
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
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
(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
CID 157177685
(6S)-6-amino-8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,8-diamino-8-imino-2-oxooctyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
CID 157177686
8-[2-(2-Aminoethylsulfanyl)-3-[3-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]-2-oxopropyl]-5-tert-butylphenyl]-7-oxooctanimidamide
CID 157754978

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide?
The IUPAC name of 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide (CID 159280842) is 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide.
What is the SMILES notation for 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide?
The canonical SMILES for 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCCC/C(N)=N/[H])c3SCCN=C(N)N)c2)c1SCCN=C(N)N.
What is the InChIKey of 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide?
The InChIKey is FKYNOYQWDAQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N10O4S2/c1-51(2,3)39-25-35(29-41(63)16-9-7-11-18-45(53)54)47(67-22-20-61-49(57)58)37(27-39)31-43(65)33-14-13-15-34(24-33)44(66)32-38-28-40(52(4,5)6)26-36(48(38)68-23-21-62-50(59)60)30-42(64)17-10-8-12-19-46(55)56/h13-15,24-28H,7-12,16-23,29-32H2,1-6H3,(H3,53,54)(H3,55,56)(H4,57,58,61)(H4,59,60,62).
What are the key properties of 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide?
8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide has a molecular weight of 969.38 g/mol, XLogP of 7.86, 30 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide is sourced from PubChem (CID 159280842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).