[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C29H31NO4S — CID 3387399

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C29H31NO4S/c1-18(2)14-30(15-19(3)4)26(31)16-34-27(32)17-35-25-13-12-21-20-8-5-6-9-22(20)29(33)24-11-7-10-23(25)28(21)24/h5-13,18-19H,14-17H2,1-4H3
InChIKeyQEMNUVKZDPIXOK-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.83
Rot. Bonds9

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 3387399) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID3387399
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C29H31NO4S/c1-18(2)14-30(15-19(3)4)26(31)16-34-27(32)17-35-25-13-12-21-20-8-5-6-9-22(20)29(33)24-11-7-10-23(25)28(21)24/h5-13,18-19H,14-17H2,1-4H3
InChIKeyQEMNUVKZDPIXOK-UHFFFAOYSA-N
XLogP5.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3878980
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4571181
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4027929
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3876388
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
CID 177491985
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2442737

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 3387399) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is CC(C)CN(CC(C)C)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is QEMNUVKZDPIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-18(2)14-30(15-19(3)4)26(31)16-34-27(32)17-35-25-13-12-21-20-8-5-6-9-22(20)29(33)24-11-7-10-23(25)28(21)24/h5-13,18-19H,14-17H2,1-4H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 489.64 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 3387399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).