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

C44H62N4O4S2 — CID 157177683

IUPAC5-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
SMILESCC(C)(C)c1cc(CC(=O)CCCN)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1
InChIInChI=1S/C44H62N4O4S2/c1-43(2,3)35-21-31(25-37(49)12-8-14-45)41(53-18-16-47)33(23-35)27-39(51)29-10-7-11-30(20-29)40(52)28-34-24-36(44(4,5)6)22-32(42(34)54-19-17-48)26-38(50)13-9-15-46/h7,10-11,20-24H,8-9,12-19,25-28,45-48H2,1-6H3
InChIKeyLBNPTISNJAIAMY-UHFFFAOYSA-N
MW775.14 g/mol
LogP6.93
Rot. Bonds22

About 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

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 (PubChem CID 157177683) has the molecular formula C44H62N4O4S2 and a molecular weight of 775.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157177683
Molecular FormulaC44H62N4O4S2
Molecular Weight775.14 g/mol
Exact Mass774.42
IUPAC Name5-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
SMILESCC(C)(C)c1cc(CC(=O)CCCN)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1
InChIInChI=1S/C44H62N4O4S2/c1-43(2,3)35-21-31(25-37(49)12-8-14-45)41(53-18-16-47)33(23-35)27-39(51)29-10-7-11-30(20-29)40(52)28-34-24-36(44(4,5)6)22-32(42(34)54-19-17-48)26-38(50)13-9-15-46/h7,10-11,20-24H,8-9,12-19,25-28,45-48H2,1-6H3
InChIKeyLBNPTISNJAIAMY-UHFFFAOYSA-N
XLogP6.93
TPSA172.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.14
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CC(=O)CCCN)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCN)c3SCCN)c2)c1.
What is the InChIKey of 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?
The InChIKey is LBNPTISNJAIAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O4S2/c1-43(2,3)35-21-31(25-37(49)12-8-14-45)41(53-18-16-47)33(23-35)27-39(51)29-10-7-11-30(20-29)40(52)28-34-24-36(44(4,5)6)22-32(42(34)54-19-17-48)26-38(50)13-9-15-46/h7,10-11,20-24H,8-9,12-19,25-28,45-48H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 775.14 g/mol, XLogP of 6.93, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157177683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).