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

C27H24N2O5S — CID 3876388

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC(=O)NC1CCCC1
InChIInChI=1S/C27H24N2O5S/c30-23(29-27(33)28-16-6-1-2-7-16)14-34-24(31)15-35-22-13-12-18-17-8-3-4-9-19(17)26(32)21-11-5-10-20(22)25(18)21/h3-5,8-13,16H,1-2,6-7,14-15H2,(H2,28,29,30,33)
InChIKeyGXRSFFIFBWOZGM-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.45
Rot. Bonds6

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 3876388) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID3876388
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC(=O)NC1CCCC1
InChIInChI=1S/C27H24N2O5S/c30-23(29-27(33)28-16-6-1-2-7-16)14-34-24(31)15-35-22-13-12-18-17-8-3-4-9-19(17)26(32)21-11-5-10-20(22)25(18)21/h3-5,8-13,16H,1-2,6-7,14-15H2,(H2,28,29,30,33)
InChIKeyGXRSFFIFBWOZGM-UHFFFAOYSA-N
XLogP4.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4027929
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
[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
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795325
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 7749935
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 30116703
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919629

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 3876388) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is O=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is GXRSFFIFBWOZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c30-23(29-27(33)28-16-6-1-2-7-16)14-34-24(31)15-35-22-13-12-18-17-8-3-4-9-19(17)26(32)21-11-5-10-20(22)25(18)21/h3-5,8-13,16H,1-2,6-7,14-15H2,(H2,28,29,30,33).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 488.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 3876388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).