3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide

C39H44Cl2N6O6 — CID 173496099

IUPAC3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccccc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C39H44Cl2N6O6/c1-23-11-12-25(36(49)43-15-16-52-6)18-30(23)47-24(2)17-32(35(41)37(47)50)53-22-27-10-8-7-9-26(27)21-44-38(51)46-34(20-33(42)39(3,4)5)45-28-13-14-31(48)29(40)19-28/h7-14,17-20,48H,15-16,21-22,42H2,1-6H3,(H,43,49)(H2,44,45,46,51)
InChIKeyWREWIOJTUDKQMU-UHFFFAOYSA-N
MW763.72 g/mol
LogP6.84
Rot. Bonds12

About 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide

3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide (PubChem CID 173496099) has the molecular formula C39H44Cl2N6O6 and a molecular weight of 763.72 g/mol. Its IUPAC name is 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide
PubChem CID173496099
Molecular FormulaC39H44Cl2N6O6
Molecular Weight763.72 g/mol
Exact Mass762.27
IUPAC Name3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccccc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1
InChIInChI=1S/C39H44Cl2N6O6/c1-23-11-12-25(36(49)43-15-16-52-6)18-30(23)47-24(2)17-32(35(41)37(47)50)53-22-27-10-8-7-9-26(27)21-44-38(51)46-34(20-33(42)39(3,4)5)45-28-13-14-31(48)29(40)19-28/h7-14,17-20,48H,15-16,21-22,42H2,1-6H3,(H,43,49)(H2,44,45,46,51)
InChIKeyWREWIOJTUDKQMU-UHFFFAOYSA-N
XLogP6.84
TPSA169.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.72
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide (CID 173496099) is 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide is COCCNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccccc3CNC(=O)N/C(C=C(N)C(C)(C)C)=N/c3ccc(O)c(Cl)c3)c(Cl)c2=O)c1.
What is the InChIKey of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The InChIKey is WREWIOJTUDKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl2N6O6/c1-23-11-12-25(36(49)43-15-16-52-6)18-30(23)47-24(2)17-32(35(41)37(47)50)53-22-27-10-8-7-9-26(27)21-44-38(51)46-34(20-33(42)39(3,4)5)45-28-13-14-31(48)29(40)19-28/h7-14,17-20,48H,15-16,21-22,42H2,1-6H3,(H,43,49)(H2,44,45,46,51).
What are the key properties of 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide?
3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide has a molecular weight of 763.72 g/mol, XLogP of 6.84, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(3-chloro-4-hydroxyphenyl)carbonimidoyl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2-methoxyethyl)-4-methylbenzamide is sourced from PubChem (CID 173496099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).