[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C29H29NO4S — CID 4027929

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC1CCCCCCC1
InChIInChI=1S/C29H29NO4S/c31-26(30-19-9-4-2-1-3-5-10-19)17-34-27(32)18-35-25-16-15-21-20-11-6-7-12-22(20)29(33)24-14-8-13-23(25)28(21)24/h6-8,11-16,19H,1-5,9-10,17-18H2,(H,30,31)
InChIKeyVLQRCLPTGVNJGW-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.92
Rot. Bonds6

About [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 4027929) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID4027929
Molecular FormulaC29H29NO4S
Molecular Weight487.62 g/mol
Exact Mass487.18
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC1CCCCCCC1
InChIInChI=1S/C29H29NO4S/c31-26(30-19-9-4-2-1-3-5-10-19)17-34-27(32)18-35-25-16-15-21-20-11-6-7-12-22(20)29(33)24-14-8-13-23(25)28(21)24/h6-8,11-16,19H,1-5,9-10,17-18H2,(H,30,31)
InChIKeyVLQRCLPTGVNJGW-UHFFFAOYSA-N
XLogP5.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate with MolForge

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3876388
(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3387399
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3878980
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
[2-(cyclopropylamino)-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 3508705
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625308

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 4027929) is [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is VLQRCLPTGVNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c31-26(30-19-9-4-2-1-3-5-10-19)17-34-27(32)18-35-25-16-15-21-20-11-6-7-12-22(20)29(33)24-14-8-13-23(25)28(21)24/h6-8,11-16,19H,1-5,9-10,17-18H2,(H,30,31).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 487.62 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 4027929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).