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

C26H24N2O5S — CID 3889780

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C26H24N2O5S/c1-26(2,3)28-25(32)27-21(29)13-33-22(30)14-34-20-12-11-16-15-7-4-5-8-17(15)24(31)19-10-6-9-18(20)23(16)19/h4-12H,13-14H2,1-3H3,(H2,27,28,29,32)
InChIKeyQNAWUUGNWREZRP-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.31
Rot. Bonds5

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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 3889780) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID3889780
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C26H24N2O5S/c1-26(2,3)28-25(32)27-21(29)13-33-22(30)14-34-20-12-11-16-15-7-4-5-8-17(15)24(31)19-10-6-9-18(20)23(16)19/h4-12H,13-14H2,1-3H3,(H2,27,28,29,32)
InChIKeyQNAWUUGNWREZRP-UHFFFAOYSA-N
XLogP4.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(tert-butylcarbamoylamino)-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-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4027929
[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
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4571181
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 35779683

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 3889780) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is QNAWUUGNWREZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-26(2,3)28-25(32)27-21(29)13-33-22(30)14-34-20-12-11-16-15-7-4-5-8-17(15)24(31)19-10-6-9-18(20)23(16)19/h4-12H,13-14H2,1-3H3,(H2,27,28,29,32).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 476.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 3889780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).