N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide

C52H60N2O6S2 — CID 91391362

IUPACN-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide
SMILESCCC(C)(C)CCC(C)(C)SCC(=O)Nc1ccc(-c2ccc(NC(=O)CSC(C)(C)CCC(C)(C)CC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C52H60N2O6S2/c1-11-49(3,4)25-27-51(7,8)61-29-39(55)53-37-23-21-31(41-43(37)47(59)35-19-15-13-17-33(35)45(41)57)32-22-24-38(44-42(32)46(58)34-18-14-16-20-36(34)48(44)60)54-40(56)30-62-52(9,10)28-26-50(5,6)12-2/h13-24H,11-12,25-30H2,1-10H3,(H,53,55)(H,54,56)
InChIKeyYVMISRFEOHNFGM-UHFFFAOYSA-N
MW873.19 g/mol
LogP12.24
Rot. Bonds17

About N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide

N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide (PubChem CID 91391362) has the molecular formula C52H60N2O6S2 and a molecular weight of 873.19 g/mol. Its IUPAC name is N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide
PubChem CID91391362
Molecular FormulaC52H60N2O6S2
Molecular Weight873.19 g/mol
Exact Mass872.39
IUPAC NameN-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide
SMILESCCC(C)(C)CCC(C)(C)SCC(=O)Nc1ccc(-c2ccc(NC(=O)CSC(C)(C)CCC(C)(C)CC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C52H60N2O6S2/c1-11-49(3,4)25-27-51(7,8)61-29-39(55)53-37-23-21-31(41-43(37)47(59)35-19-15-13-17-33(35)45(41)57)32-22-24-38(44-42(32)46(58)34-18-14-16-20-36(34)48(44)60)54-40(56)30-62-52(9,10)28-26-50(5,6)12-2/h13-24H,11-12,25-30H2,1-10H3,(H,53,55)(H,54,56)
InChIKeyYVMISRFEOHNFGM-UHFFFAOYSA-N
XLogP12.24
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.19
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide (CID 91391362) is N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide is CCC(C)(C)CCC(C)(C)SCC(=O)Nc1ccc(-c2ccc(NC(=O)CSC(C)(C)CCC(C)(C)CC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide?
The InChIKey is YVMISRFEOHNFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O6S2/c1-11-49(3,4)25-27-51(7,8)61-29-39(55)53-37-23-21-31(41-43(37)47(59)35-19-15-13-17-33(35)45(41)57)32-22-24-38(44-42(32)46(58)34-18-14-16-20-36(34)48(44)60)54-40(56)30-62-52(9,10)28-26-50(5,6)12-2/h13-24H,11-12,25-30H2,1-10H3,(H,53,55)(H,54,56).
What are the key properties of N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide?
N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide has a molecular weight of 873.19 g/mol, XLogP of 12.24, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9,10-dioxo-4-[[2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,5,5-trimethylheptan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 91391362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).