N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide

C40H54N4O6 — CID 162284395

IUPACN-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(N(CCC(=O)C2CCCC2)CCC(=O)C2CCCC2)ccc1C1=C(O)C(=C2C(=O)N(C(C)(C)C)N=C2C)C1=O
InChIInChI=1S/C40H54N4O6/c1-8-40(6,7)38(50)41-29-23-27(43(21-19-30(45)25-13-9-10-14-25)22-20-31(46)26-15-11-12-16-26)17-18-28(29)33-35(47)34(36(33)48)32-24(2)42-44(37(32)49)39(3,4)5/h17-18,23,25-26,47H,8-16,19-22H2,1-7H3,(H,41,50)
InChIKeyKIZOORRSUZDWMB-UHFFFAOYSA-N
MW686.89 g/mol
LogP7.33
Rot. Bonds13

About N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide

N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide (PubChem CID 162284395) has the molecular formula C40H54N4O6 and a molecular weight of 686.89 g/mol. Its IUPAC name is N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
PubChem CID162284395
Molecular FormulaC40H54N4O6
Molecular Weight686.89 g/mol
Exact Mass686.40
IUPAC NameN-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(N(CCC(=O)C2CCCC2)CCC(=O)C2CCCC2)ccc1C1=C(O)C(=C2C(=O)N(C(C)(C)C)N=C2C)C1=O
InChIInChI=1S/C40H54N4O6/c1-8-40(6,7)38(50)41-29-23-27(43(21-19-30(45)25-13-9-10-14-25)22-20-31(46)26-15-11-12-16-26)17-18-28(29)33-35(47)34(36(33)48)32-24(2)42-44(37(32)49)39(3,4)5/h17-18,23,25-26,47H,8-16,19-22H2,1-7H3,(H,41,50)
InChIKeyKIZOORRSUZDWMB-UHFFFAOYSA-N
XLogP7.33
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.89
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 157159004
N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 162284407
N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,6-dimethylcyclohexyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 162288792
N-[2-[(3Z)-3-[1-tert-butyl-3-(cyclopentylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-3-cyclopentylpropanamide
CID 155648604
(4E)-4-[3-[4-[bis[2-[methyl(pyrrolidin-1-yl)amino]ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-tert-butyl-5-methylpyrazol-3-one
CID 154595566
N-[2-[(3Z)-3-[1-tert-butyl-3-(2-cyclopentylethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,4,5-trimethylbenzamide
CID 167335099
2-cyclopentyl-N-[2-[3-[1-(1-cyclopentylethyl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 162287767
N-[5-[bis(cyclopentylmethyl)amino]-2-[(3E)-2-hydroxy-3-[3-methyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595441
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide;carbanide;decakis(cyclopentane);3-cyclopentyl-N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]propanamide;2-cyclopentyl-N-[5-(diethylamino)-2-[3-[1-(2,4-dimethylpentan-3-yl)-3-methyl-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide;N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-[3-cyclopentylpropyl(ethyl)amino]phenyl]-2,2-dimethylbutanamide;N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,4-dimethylpentan-3-yl)-5-oxopyrazol-2-ium-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide;N-[2-[3-[3-(2-cyclopentylethyl)-1-(2,4-dimethylpentan-3-yl)-5-oxopyrazol-2-ium-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide;decakis(iron(2+))
CID 162284420
N-[2-[3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylpropanamide
CID 162284411

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide (CID 162284395) is N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(N(CCC(=O)C2CCCC2)CCC(=O)C2CCCC2)ccc1C1=C(O)C(=C2C(=O)N(C(C)(C)C)N=C2C)C1=O.
What is the InChIKey of N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
The InChIKey is KIZOORRSUZDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O6/c1-8-40(6,7)38(50)41-29-23-27(43(21-19-30(45)25-13-9-10-14-25)22-20-31(46)26-15-11-12-16-26)17-18-28(29)33-35(47)34(36(33)48)32-24(2)42-44(37(32)49)39(3,4)5/h17-18,23,25-26,47H,8-16,19-22H2,1-7H3,(H,41,50).
What are the key properties of N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide?
N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide has a molecular weight of 686.89 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 162284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).