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

C46H66N4O4S2 — CID 159716071

About 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

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 (PubChem CID 159716071) has the molecular formula C46H66N4O4S2 and a molecular weight of 803.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159716071
• Molecular Formula: C46H66N4O4S2
• Molecular Weight: 803.19 g/mol
• Exact Mass: 802.45
• IUPAC Name: 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
• SMILES: CC(C)(C)c1cc(CC(=O)CCCCN)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCCN)c3SCCN)c2)c1
• InChI: InChI=1S/C46H66N4O4S2/c1-45(2,3)37-23-33(27-39(51)14-7-9-16-47)43(55-20-18-49)35(25-37)29-41(53)31-12-11-13-32(22-31)42(54)30-36-26-38(46(4,5)6)24-34(44(36)56-21-19-50)28-40(52)15-8-10-17-48/h11-13,22-26H,7-10,14-21,27-30,47-50H2,1-6H3
• InChIKey: FJQFSQCFZLRCFC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 172.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.19
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 159716071) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1cc(CC(=O)CCCCN)c(SCCN)c(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)CCCCN)c3SCCN)c2)c1.

What is the InChIKey of 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?

The InChIKey is FJQFSQCFZLRCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N4O4S2/c1-45(2,3)37-23-33(27-39(51)14-7-9-16-47)43(55-20-18-49)35(25-37)29-41(53)31-12-11-13-32(22-31)42(54)30-36-26-38(46(4,5)6)24-34(44(36)56-21-19-50)28-40(52)15-8-10-17-48/h11-13,22-26H,7-10,14-21,27-30,47-50H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 803.19 g/mol, XLogP of 7.72, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159716071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).