tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate

C28H32N2O6 — CID 58418488

IUPACtert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)CCCC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C28H32N2O6/c1-5-19(17-11-7-6-8-12-17)29-23-24(27(35)26(23)34)30-20-14-9-13-18(25(20)33)21(31)15-10-16-22(32)36-28(2,3)4/h6-9,11-14,19,29-30,33H,5,10,15-16H2,1-4H3/t19-/m1/s1
InChIKeyWHBQELRSFRZBNT-LJQANCHMSA-N
MW492.57 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate

tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate (PubChem CID 58418488) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
PubChem CID58418488
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Nametert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)CCCC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C28H32N2O6/c1-5-19(17-11-7-6-8-12-17)29-23-24(27(35)26(23)34)30-20-14-9-13-18(25(20)33)21(31)15-10-16-22(32)36-28(2,3)4/h6-9,11-14,19,29-30,33H,5,10,15-16H2,1-4H3/t19-/m1/s1
InChIKeyWHBQELRSFRZBNT-LJQANCHMSA-N
XLogP4.99
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
3-[(3-hydroxy-2-methyl-4-pyridinyl)amino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 75283274
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
3-[2-hydroxy-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 123543816
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate (CID 58418488) is tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate is CC[C@@H](Nc1c(Nc2cccc(C(=O)CCCC(=O)OC(C)(C)C)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate?
The InChIKey is WHBQELRSFRZBNT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-5-19(17-11-7-6-8-12-17)29-23-24(27(35)26(23)34)30-20-14-9-13-18(25(20)33)21(31)15-10-16-22(32)36-28(2,3)4/h6-9,11-14,19,29-30,33H,5,10,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate?
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate has a molecular weight of 492.57 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate is sourced from PubChem (CID 58418488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).