N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide

C52H65N3O8 — CID 88862738

IUPACN-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide
SMILESCCCCN(CCCC)c1cc(O)c(C2=C(O)/C(=C3/C=C(NC(=O)c4ccccc4)C(=O)C=C3NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C2=O)c(CO)c1
InChIInChI=1S/C52H65N3O8/c1-10-15-24-55(25-16-11-2)35-26-33(31-56)44(41(58)28-35)46-47(59)45(48(46)60)36-29-39(54-49(61)32-20-18-17-19-21-32)40(57)30-38(36)53-50(62)42(12-3)63-43-23-22-34(51(6,7)13-4)27-37(43)52(8,9)14-5/h17-23,26-30,42,56,58-59H,10-16,24-25,31H2,1-9H3,(H,53,62)(H,54,61)/b45-36+
InChIKeyBLDGTOMJPOWTIV-AESNPLDJSA-N
MW860.10 g/mol
LogP9.57
Rot. Bonds20

About N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide

N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide (PubChem CID 88862738) has the molecular formula C52H65N3O8 and a molecular weight of 860.10 g/mol. Its IUPAC name is N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide.

Molecular Properties

Compound NameN-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide
PubChem CID88862738
Molecular FormulaC52H65N3O8
Molecular Weight860.10 g/mol
Exact Mass859.48
IUPAC NameN-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide
SMILESCCCCN(CCCC)c1cc(O)c(C2=C(O)/C(=C3/C=C(NC(=O)c4ccccc4)C(=O)C=C3NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C2=O)c(CO)c1
InChIInChI=1S/C52H65N3O8/c1-10-15-24-55(25-16-11-2)35-26-33(31-56)44(41(58)28-35)46-47(59)45(48(46)60)36-29-39(54-49(61)32-20-18-17-19-21-32)40(57)30-38(36)53-50(62)42(12-3)63-43-23-22-34(51(6,7)13-4)27-37(43)52(8,9)14-5/h17-23,26-30,42,56,58-59H,10-16,24-25,31H2,1-9H3,(H,53,62)(H,54,61)/b45-36+
InChIKeyBLDGTOMJPOWTIV-AESNPLDJSA-N
XLogP9.57
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.10
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide?
The IUPAC name of N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide (CID 88862738) is N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide.
What is the SMILES notation for N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide?
The canonical SMILES for N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide is CCCCN(CCCC)c1cc(O)c(C2=C(O)/C(=C3/C=C(NC(=O)c4ccccc4)C(=O)C=C3NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C2=O)c(CO)c1.
What is the InChIKey of N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide?
The InChIKey is BLDGTOMJPOWTIV-AESNPLDJSA-N. The full InChI is InChI=1S/C52H65N3O8/c1-10-15-24-55(25-16-11-2)35-26-33(31-56)44(41(58)28-35)46-47(59)45(48(46)60)36-29-39(54-49(61)32-20-18-17-19-21-32)40(57)30-38(36)53-50(62)42(12-3)63-43-23-22-34(51(6,7)13-4)27-37(43)52(8,9)14-5/h17-23,26-30,42,56,58-59H,10-16,24-25,31H2,1-9H3,(H,53,62)(H,54,61)/b45-36+.
What are the key properties of N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide?
N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide has a molecular weight of 860.10 g/mol, XLogP of 9.57, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-[3-[4-(dibutylamino)-2-hydroxy-6-(hydroxymethyl)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-6-oxocyclohexa-1,4-dien-1-yl]benzamide is sourced from PubChem (CID 88862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).