8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide

C51H73N5O4S2 — CID 162087118

IUPAC8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-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(C)=N/[H])c3SCCN)c2)c1SCCN
InChIInChI=1S/C51H73N5O4S2/c1-34(54)15-10-8-11-18-43(57)30-37-26-41(50(2,3)4)28-39(48(37)61-23-21-52)32-45(59)35-16-14-17-36(25-35)46(60)33-40-29-42(51(5,6)7)27-38(49(40)62-24-22-53)31-44(58)19-12-9-13-20-47(55)56/h14,16-17,25-29,54H,8-13,15,18-24,30-33,52-53H2,1-7H3,(H3,55,56)/b54-34+
InChIKeyWTTFDJKHWZBOBN-HIMFANAOSA-N
MW884.31 g/mol
LogP10.33
Rot. Bonds28

About 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide

8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide (PubChem CID 162087118) has the molecular formula C51H73N5O4S2 and a molecular weight of 884.31 g/mol. Its IUPAC name is 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide.

Molecular Properties

Compound Name8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide
PubChem CID162087118
Molecular FormulaC51H73N5O4S2
Molecular Weight884.31 g/mol
Exact Mass883.51
IUPAC Name8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-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(C)=N/[H])c3SCCN)c2)c1SCCN
InChIInChI=1S/C51H73N5O4S2/c1-34(54)15-10-8-11-18-43(57)30-37-26-41(50(2,3)4)28-39(48(37)61-23-21-52)32-45(59)35-16-14-17-36(25-35)46(60)33-40-29-42(51(5,6)7)27-38(49(40)62-24-22-53)31-44(58)19-12-9-13-20-47(55)56/h14,16-17,25-29,54H,8-13,15,18-24,30-33,52-53H2,1-7H3,(H3,55,56)/b54-34+
InChIKeyWTTFDJKHWZBOBN-HIMFANAOSA-N
XLogP10.33
TPSA194.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.31
LogP ≤ 510.33
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?
The IUPAC name of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide (CID 162087118) is 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide.
What is the SMILES notation for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?
The canonical SMILES for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-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(C)=N/[H])c3SCCN)c2)c1SCCN.
What is the InChIKey of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?
The InChIKey is WTTFDJKHWZBOBN-HIMFANAOSA-N. The full InChI is InChI=1S/C51H73N5O4S2/c1-34(54)15-10-8-11-18-43(57)30-37-26-41(50(2,3)4)28-39(48(37)61-23-21-52)32-45(59)35-16-14-17-36(25-35)46(60)33-40-29-42(51(5,6)7)27-38(49(40)62-24-22-53)31-44(58)19-12-9-13-20-47(55)56/h14,16-17,25-29,54H,8-13,15,18-24,30-33,52-53H2,1-7H3,(H3,55,56)/b54-34+.
What are the key properties of 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide?
8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide has a molecular weight of 884.31 g/mol, XLogP of 10.33, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(8-imino-2-oxononyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide is sourced from PubChem (CID 162087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).