[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C23H22N2O5 — CID 7754506

IUPAC[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)NC1CCCC1
InChIInChI=1S/C23H22N2O5/c1-12(22(28)25-13-6-2-3-7-13)30-23(29)17-11-10-16-18(19(17)24)21(27)15-9-5-4-8-14(15)20(16)26/h4-5,8-13H,2-3,6-7,24H2,1H3,(H,25,28)/t12-/m0/s1
InChIKeyQXYMLBNDMQADGF-LBPRGKRZSA-N
MW406.44 g/mol
LogP2.65
Rot. Bonds4

About [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7754506) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID7754506
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)NC1CCCC1
InChIInChI=1S/C23H22N2O5/c1-12(22(28)25-13-6-2-3-7-13)30-23(29)17-11-10-16-18(19(17)24)21(27)15-9-5-4-8-14(15)20(16)26/h4-5,8-13H,2-3,6-7,24H2,1H3,(H,25,28)/t12-/m0/s1
InChIKeyQXYMLBNDMQADGF-LBPRGKRZSA-N
XLogP2.65
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46675301
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 46815266
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16539428
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-chlorobenzoate
CID 78915543
[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789927
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46619841
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46629917
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 7754506) is [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is C[C@H](OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QXYMLBNDMQADGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-12(22(28)25-13-6-2-3-7-13)30-23(29)17-11-10-16-18(19(17)24)21(27)15-9-5-4-8-14(15)20(16)26/h4-5,8-13H,2-3,6-7,24H2,1H3,(H,25,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7754506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).