[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C27H24N2O4S — CID 41170195

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C27H24N2O4S/c1-16(2)27(3,15-28)29-23(30)13-33-24(31)14-34-22-12-11-18-17-7-4-5-8-19(17)26(32)21-10-6-9-20(22)25(18)21/h4-12,16H,13-14H2,1-3H3,(H,29,30)/t27-/m0/s1
InChIKeyVKMUTIIMAMRXKI-MHZLTWQESA-N
MW472.57 g/mol
LogP4.74
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 41170195) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID41170195
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C27H24N2O4S/c1-16(2)27(3,15-28)29-23(30)13-33-24(31)14-34-22-12-11-18-17-7-4-5-8-19(17)26(32)21-10-6-9-20(22)25(18)21/h4-12,16H,13-14H2,1-3H3,(H,29,30)/t27-/m0/s1
InChIKeyVKMUTIIMAMRXKI-MHZLTWQESA-N
XLogP4.74
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3878980
(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
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-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3387399
[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-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705422
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408468

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 41170195) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is VKMUTIIMAMRXKI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-16(2)27(3,15-28)29-23(30)13-33-24(31)14-34-22-12-11-18-17-7-4-5-8-19(17)26(32)21-10-6-9-20(22)25(18)21/h4-12,16H,13-14H2,1-3H3,(H,29,30)/t27-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 472.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 41170195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).